(10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid
C31H37N9O6 — CID 155972101
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid
SMILESCOc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(c1ccnc(N)n1)CCNC2=O.O=CO
InChIInChI=1S/C30H35N9O4.CH2O2/c1-19(2)26-28-36-27(20-7-5-4-6-8-20)37-39(28)15-16-43-23-17-21(9-10-22(23)42-3)29(41)32-13-14-38(18-25(40)35-26)24-11-12-33-30(31)34-24;2-1-3/h4-12,17,19,26H,13-16,18H2,1-3H3,(H,32,41)(H,35,40)(H2,31,33,34);1H,(H,2,3)/t26-;/m1./s1
InChIKeyDTUCSHNUEYYXCR-UFTMZEDQSA-N
MW631.69 g/mol
LogP2.17
Rot. Bonds4
About (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid
(10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid (PubChem CID 155972101) has the molecular formula C31H37N9O6 and a molecular weight of 631.69 g/mol. Its IUPAC name is (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid.
Molecular Properties
| Compound Name | (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid |
|---|---|
| PubChem CID | 155972101 |
| Molecular Formula | C31H37N9O6 |
| Molecular Weight | 631.69 g/mol |
| Exact Mass | 631.29 |
| IUPAC Name | (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid |
| SMILES | COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(c1ccnc(N)n1)CCNC2=O.O=CO |
| InChI | InChI=1S/C30H35N9O4.CH2O2/c1-19(2)26-28-36-27(20-7-5-4-6-8-20)37-39(28)15-16-43-23-17-21(9-10-22(23)42-3)29(41)32-13-14-38(18-25(40)35-26)24-11-12-33-30(31)34-24;2-1-3/h4-12,17,19,26H,13-16,18H2,1-3H3,(H,32,41)(H,35,40)(H2,31,33,34);1H,(H,2,3)/t26-;/m1./s1 |
| InChIKey | DTUCSHNUEYYXCR-UFTMZEDQSA-N |
| XLogP | 2.17 |
| TPSA | 199.71 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 631.69 |
| LogP ≤ 5 | 2.17 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid?
The IUPAC name of (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid (CID 155972101) is (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid.
What is the SMILES notation for (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid?
The canonical SMILES for (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid is COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(c1ccnc(N)n1)CCNC2=O.O=CO.
What is the InChIKey of (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid?
The InChIKey is DTUCSHNUEYYXCR-UFTMZEDQSA-N. The full InChI is InChI=1S/C30H35N9O4.CH2O2/c1-19(2)26-28-36-27(20-7-5-4-6-8-20)37-39(28)15-16-43-23-17-21(9-10-22(23)42-3)29(41)32-13-14-38(18-25(40)35-26)24-11-12-33-30(31)34-24;2-1-3/h4-12,17,19,26H,13-16,18H2,1-3H3,(H,32,41)(H,35,40)(H2,31,33,34);1H,(H,2,3)/t26-;/m1./s1.
What are the key properties of (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid?
(10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid has a molecular weight of 631.69 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid is sourced from PubChem (CID 155972101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155972101 — identifiers, structure, computed properties (public domain)
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