Tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate
C25H30N8O4 — CID 155114777
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate
SMILESC[C@@H]1COCc2cc(c3cn(C)nc3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n2)C(=O)N1
InChIInChI=1S/C25H30N8O4/c1-14-12-36-13-15-7-18(17-11-31(5)30-19(17)8-15)28-20-9-21(32(6)24(35)37-25(2,3)4)33-22(29-20)16(10-26-33)23(34)27-14/h7-11,14H,12-13H2,1-6H3,(H,27,34)(H,28,29)/t14-/m1/s1
InChIKeyMHPVWJQUJLMBOR-CQSZACIVSA-N
MW506.57 g/mol
LogP3.38
Rot. Bonds1
About Tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate
Tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate (PubChem CID 155114777) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate.
Molecular Properties
| Compound Name | Tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate |
|---|---|
| PubChem CID | 155114777 |
| Molecular Formula | C25H30N8O4 |
| Molecular Weight | 506.57 g/mol |
| Exact Mass | 506.24 |
| IUPAC Name | tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate |
| SMILES | C[C@@H]1COCc2cc(c3cn(C)nc3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n2)C(=O)N1 |
| InChI | InChI=1S/C25H30N8O4/c1-14-12-36-13-15-7-18(17-11-31(5)30-19(17)8-15)28-20-9-21(32(6)24(35)37-25(2,3)4)33-22(29-20)16(10-26-33)23(34)27-14/h7-11,14H,12-13H2,1-6H3,(H,27,34)(H,28,29)/t14-/m1/s1 |
| InChIKey | MHPVWJQUJLMBOR-CQSZACIVSA-N |
| XLogP | 3.38 |
| TPSA | 127.91 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 37 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 506.57 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate?
The IUPAC name of Tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate (CID 155114777) is tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate.
What is the SMILES notation for Tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate?
The canonical SMILES for Tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate is C[C@@H]1COCc2cc(c3cn(C)nc3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n2)C(=O)N1.
What is the InChIKey of Tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate?
The InChIKey is MHPVWJQUJLMBOR-CQSZACIVSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-14-12-36-13-15-7-18(17-11-31(5)30-19(17)8-15)28-20-9-21(32(6)24(35)37-25(2,3)4)33-22(29-20)16(10-26-33)23(34)27-14/h7-11,14H,12-13H2,1-6H3,(H,27,34)(H,28,29)/t14-/m1/s1.
What are the key properties of Tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate?
Tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate has a molecular weight of 506.57 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,6,7,15,19,20,23-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate is sourced from PubChem (CID 155114777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155114777 — identifiers, structure, computed properties (public domain)
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