(7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol
C107H164N28O5 — CID 157164872
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol
SMILESCN1CCC(N(C)C(=O)c2ccc(-c3cnc4nc3NCCCC[C@H](N)C(=O)CCCCCCCN4)nc2)CC1.CN1CCN(Cc2ccc(-c3cnc4nc3NCCCC[C@H](N)C(=O)CCCCCCCN4)nc2)CC1.N[C@H]1CCCCNc2nc(ncc2-c2ccc(CN3CCCCC3)cn2)NCCCCCCCC1=O.OC1CCCCCCCNc2ncc(-c3ccccn3)c(n2)NCCCC1
InChIInChI=1S/C30H46N8O2.C28H44N8O.C28H43N7O.C21H31N5O/c1-37-18-14-23(15-19-37)38(2)29(40)22-12-13-26(34-20-22)24-21-35-30-33-17-8-5-3-4-6-11-27(39)25(31)10-7-9-16-32-28(24)36-30;1-35-15-17-36(18-16-35)21-22-11-12-25(32-19-22)23-20-33-28-31-14-7-4-2-3-5-10-26(37)24(29)9-6-8-13-30-27(23)34-28;29-24-11-6-8-15-30-27-23(25-14-13-22(19-32-25)21-35-17-9-4-10-18-35)20-33-28(34-27)31-16-7-3-1-2-5-12-26(24)36;27-17-10-4-2-1-3-7-15-24-21-25-16-18(19-12-6-9-13-22-19)20(26-21)23-14-8-5-11-17/h12-13,20-21,23,25H,3-11,14-19,31H2,1-2H3,(H2,32,33,35,36);11-12,19-20,24H,2-10,13-18,21,29H2,1H3,(H2,30,31,33,34);13-14,19-20,24H,1-12,15-18,21,29H2,(H2,30,31,33,34);6,9,12-13,16-17,27H,1-5,7-8,10-11,14-15H2,(H2,23,24,25,26)/t25-;2*24-;/m000./s1
InChIKeyAMUFGTKXHYLQLW-OATRWBQKSA-N
MW1922.68 g/mol
LogP16.50
Rot. Bonds10
About (7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol
(7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol (PubChem CID 157164872) has the molecular formula C107H164N28O5 and a molecular weight of 1922.68 g/mol. Its IUPAC name is (7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol.
Molecular Properties
| Compound Name | (7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol |
|---|---|
| PubChem CID | 157164872 |
| Molecular Formula | C107H164N28O5 |
| Molecular Weight | 1922.68 g/mol |
| Exact Mass | 1921.34 |
| IUPAC Name | (7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol |
| SMILES | CN1CCC(N(C)C(=O)c2ccc(-c3cnc4nc3NCCCC[C@H](N)C(=O)CCCCCCCN4)nc2)CC1.CN1CCN(Cc2ccc(-c3cnc4nc3NCCCC[C@H](N)C(=O)CCCCCCCN4)nc2)CC1.N[C@H]1CCCCNc2nc(ncc2-c2ccc(CN3CCCCC3)cn2)NCCCCCCCC1=O.OC1CCCCCCCNc2ncc(-c3ccccn3)c(n2)NCCCC1 |
| InChI | InChI=1S/C30H46N8O2.C28H44N8O.C28H43N7O.C21H31N5O/c1-37-18-14-23(15-19-37)38(2)29(40)22-12-13-26(34-20-22)24-21-35-30-33-17-8-5-3-4-6-11-27(39)25(31)10-7-9-16-32-28(24)36-30;1-35-15-17-36(18-16-35)21-22-11-12-25(32-19-22)23-20-33-28-31-14-7-4-2-3-5-10-26(37)24(29)9-6-8-13-30-27(23)34-28;29-24-11-6-8-15-30-27-23(25-14-13-22(19-32-25)21-35-17-9-4-10-18-35)20-33-28(34-27)31-16-7-3-1-2-5-12-26(24)36;27-17-10-4-2-1-3-7-15-24-21-25-16-18(19-12-6-9-13-22-19)20(26-21)23-14-8-5-11-17/h12-13,20-21,23,25H,3-11,14-19,31H2,1-2H3,(H2,32,33,35,36);11-12,19-20,24H,2-10,13-18,21,29H2,1H3,(H2,30,31,33,34);13-14,19-20,24H,1-12,15-18,21,29H2,(H2,30,31,33,34);6,9,12-13,16-17,27H,1-5,7-8,10-11,14-15H2,(H2,23,24,25,26)/t25-;2*24-;/m000./s1 |
| InChIKey | AMUFGTKXHYLQLW-OATRWBQKSA-N |
| XLogP | 16.50 |
| TPSA | 433.69 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 140 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1922.68 |
| LogP ≤ 5 | 16.50 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of (7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol?
The IUPAC name of (7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol (CID 157164872) is (7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol.
What is the SMILES notation for (7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol?
The canonical SMILES for (7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol is CN1CCC(N(C)C(=O)c2ccc(-c3cnc4nc3NCCCC[C@H](N)C(=O)CCCCCCCN4)nc2)CC1.CN1CCN(Cc2ccc(-c3cnc4nc3NCCCC[C@H](N)C(=O)CCCCCCCN4)nc2)CC1.N[C@H]1CCCCNc2nc(ncc2-c2ccc(CN3CCCCC3)cn2)NCCCCCCCC1=O.OC1CCCCCCCNc2ncc(-c3ccccn3)c(n2)NCCCC1.
What is the InChIKey of (7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol?
The InChIKey is AMUFGTKXHYLQLW-OATRWBQKSA-N. The full InChI is InChI=1S/C30H46N8O2.C28H44N8O.C28H43N7O.C21H31N5O/c1-37-18-14-23(15-19-37)38(2)29(40)22-12-13-26(34-20-22)24-21-35-30-33-17-8-5-3-4-6-11-27(39)25(31)10-7-9-16-32-28(24)36-30;1-35-15-17-36(18-16-35)21-22-11-12-25(32-19-22)23-20-33-28-31-14-7-4-2-3-5-10-26(37)24(29)9-6-8-13-30-27(23)34-28;29-24-11-6-8-15-30-27-23(25-14-13-22(19-32-25)21-35-17-9-4-10-18-35)20-33-28(34-27)31-16-7-3-1-2-5-12-26(24)36;27-17-10-4-2-1-3-7-15-24-21-25-16-18(19-12-6-9-13-22-19)20(26-21)23-14-8-5-11-17/h12-13,20-21,23,25H,3-11,14-19,31H2,1-2H3,(H2,32,33,35,36);11-12,19-20,24H,2-10,13-18,21,29H2,1H3,(H2,30,31,33,34);13-14,19-20,24H,1-12,15-18,21,29H2,(H2,30,31,33,34);6,9,12-13,16-17,27H,1-5,7-8,10-11,14-15H2,(H2,23,24,25,26)/t25-;2*24-;/m000./s1.
What are the key properties of (7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol?
(7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol has a molecular weight of 1922.68 g/mol, XLogP of 16.50, 10 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-20-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;6-[(7S)-7-amino-8-oxo-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-20-yl]-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide;(7S)-7-amino-20-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-2,16,18,21-tetrazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-one;19-pyridin-2-yl-2,15,17,20-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-7-ol is sourced from PubChem (CID 157164872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157164872 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.