(10R)-14-(3-chloropyridine-4-carbonyl)-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
C32H34ClN7O5 — CID 155910354
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(10R)-14-(3-chloropyridine-4-carbonyl)-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
SMILESCOc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)c1ccncc1Cl)CCNC2=O
InChIInChI=1S/C32H34ClN7O5/c1-20(2)28-30-37-29(21-7-5-4-6-8-21)38-40(30)15-16-45-26-17-22(9-10-25(26)44-3)31(42)35-13-14-39(19-27(41)36-28)32(43)23-11-12-34-18-24(23)33/h4-12,17-18,20,28H,13-16,19H2,1-3H3,(H,35,42)(H,36,41)/t28-/m1/s1
InChIKeyRNCAQNDTHKZGGO-MUUNZHRXSA-N
MW632.12 g/mol
LogP3.78
Rot. Bonds4
About (10R)-14-(3-chloropyridine-4-carbonyl)-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
(10R)-14-(3-chloropyridine-4-carbonyl)-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 (PubChem CID 155910354) has the molecular formula C32H34ClN7O5 and a molecular weight of 632.12 g/mol. Its IUPAC name is (10R)-14-(3-chloropyridine-4-carbonyl)-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.
Molecular Properties
| Compound Name | (10R)-14-(3-chloropyridine-4-carbonyl)-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 |
|---|---|
| PubChem CID | 155910354 |
| Molecular Formula | C32H34ClN7O5 |
| Molecular Weight | 632.12 g/mol |
| Exact Mass | 631.23 |
| IUPAC Name | (10R)-14-(3-chloropyridine-4-carbonyl)-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 |
| SMILES | COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)c1ccncc1Cl)CCNC2=O |
| InChI | InChI=1S/C32H34ClN7O5/c1-20(2)28-30-37-29(21-7-5-4-6-8-21)38-40(30)15-16-45-26-17-22(9-10-25(26)44-3)31(42)35-13-14-39(19-27(41)36-28)32(43)23-11-12-34-18-24(23)33/h4-12,17-18,20,28H,13-16,19H2,1-3H3,(H,35,42)(H,36,41)/t28-/m1/s1 |
| InChIKey | RNCAQNDTHKZGGO-MUUNZHRXSA-N |
| XLogP | 3.78 |
| TPSA | 140.57 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 632.12 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (10R)-14-(3-chloropyridine-4-carbonyl)-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?
The IUPAC name of (10R)-14-(3-chloropyridine-4-carbonyl)-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 (CID 155910354) is (10R)-14-(3-chloropyridine-4-carbonyl)-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.
What is the SMILES notation for (10R)-14-(3-chloropyridine-4-carbonyl)-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?
The canonical SMILES for (10R)-14-(3-chloropyridine-4-carbonyl)-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 is COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)c1ccncc1Cl)CCNC2=O.
What is the InChIKey of (10R)-14-(3-chloropyridine-4-carbonyl)-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?
The InChIKey is RNCAQNDTHKZGGO-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H34ClN7O5/c1-20(2)28-30-37-29(21-7-5-4-6-8-21)38-40(30)15-16-45-26-17-22(9-10-25(26)44-3)31(42)35-13-14-39(19-27(41)36-28)32(43)23-11-12-34-18-24(23)33/h4-12,17-18,20,28H,13-16,19H2,1-3H3,(H,35,42)(H,36,41)/t28-/m1/s1.
What are the key properties of (10R)-14-(3-chloropyridine-4-carbonyl)-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?
(10R)-14-(3-chloropyridine-4-carbonyl)-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 has a molecular weight of 632.12 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-14-(3-chloropyridine-4-carbonyl)-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 is sourced from PubChem (CID 155910354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155910354 — identifiers, structure, computed properties (public domain)
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