(7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C48H60N16O4 — CID 158536648

IUPAC(7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@@H]1CN(c2cnc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)CCCO3)CCN1C.C[C@H]1CN(c2cnc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)CCCO3)CCN1C
InChIInChI=1S/2C24H30N8O2/c2*1-16-6-5-11-34-24-19(12-18(13-25-24)31-10-9-30(3)17(2)14-31)23(33)28-21-8-4-7-20(27-21)22-29-26-15-32(16)22/h2*4,7-8,12-13,15-17H,5-6,9-11,14H2,1-3H3,(H,27,28,33)/t16-,17+;16-,17-/m00/s1
InChIKeyHOAGJVFSTXXHDL-MXPMIKLKSA-N
MW925.12 g/mol
LogP5.72
Rot. Bonds2

About (7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

(7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 158536648) has the molecular formula C48H60N16O4 and a molecular weight of 925.12 g/mol. Its IUPAC name is (7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name(7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID158536648
Molecular FormulaC48H60N16O4
Molecular Weight925.12 g/mol
Exact Mass924.50
IUPAC Name(7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@@H]1CN(c2cnc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)CCCO3)CCN1C.C[C@H]1CN(c2cnc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)CCCO3)CCN1C
InChIInChI=1S/2C24H30N8O2/c2*1-16-6-5-11-34-24-19(12-18(13-25-24)31-10-9-30(3)17(2)14-31)23(33)28-21-8-4-7-20(27-21)22-29-26-15-32(16)22/h2*4,7-8,12-13,15-17H,5-6,9-11,14H2,1-3H3,(H,27,28,33)/t16-,17+;16-,17-/m00/s1
InChIKeyHOAGJVFSTXXHDL-MXPMIKLKSA-N
XLogP5.72
TPSA202.60 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.12
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze (7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ask1-IN-6
CID 153384510
2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-yl]pyridine-3-carboxamide
CID 153384514
2-methoxy-5-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 153384518
US11897898, Example 4
CID 146396327
US11897898, Example 17
CID 146396364
US11440913, Example 313
CID 155074193
US11897898, Example 41
CID 146396212
US11897898, Example 42
CID 146396217
US11897898, Example 9
CID 146396329
N-[6-[[5-[[8-[(5-fluoro-6-methyl-2-pyridinyl)carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]-3-pyridinyl]methoxy]-2-pyridinyl]-6-pyridin-3-yloxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 123767034
2-ethoxy-N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 145505942
Methyl 2-[4-[3-(6-formamidopyridin-2-yl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 146381517

Frequently Asked Questions

What is the IUPAC name of (7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of (7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 158536648) is (7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for (7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for (7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is C[C@@H]1CN(c2cnc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)CCCO3)CCN1C.C[C@H]1CN(c2cnc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)CCCO3)CCN1C.
What is the InChIKey of (7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is HOAGJVFSTXXHDL-MXPMIKLKSA-N. The full InChI is InChI=1S/2C24H30N8O2/c2*1-16-6-5-11-34-24-19(12-18(13-25-24)31-10-9-30(3)17(2)14-31)23(33)28-21-8-4-7-20(27-21)22-29-26-15-32(16)22/h2*4,7-8,12-13,15-17H,5-6,9-11,14H2,1-3H3,(H,27,28,33)/t16-,17+;16-,17-/m00/s1.
What are the key properties of (7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
(7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 925.12 g/mol, XLogP of 5.72, 2 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S)-15-[(3R)-3,4-dimethylpiperazin-1-yl]-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 158536648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).