(10R)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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
C33H37N7O6 — CID 155914211
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(10R)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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
SMILESCOc1ccc(C(=O)N2CCNC(=O)c3ccc(OC)c(c3)OCCn3nc(-c4ccccc4)nc3[C@@H](C(C)C)NC(=O)C2)cn1
InChIInChI=1S/C33H37N7O6/c1-21(2)29-31-37-30(22-8-6-5-7-9-22)38-40(31)16-17-46-26-18-23(10-12-25(26)44-3)32(42)34-14-15-39(20-27(41)36-29)33(43)24-11-13-28(45-4)35-19-24/h5-13,18-19,21,29H,14-17,20H2,1-4H3,(H,34,42)(H,36,41)/t29-/m1/s1
InChIKeyYJOKFYBWEVUYPA-GDLZYMKVSA-N
MW627.70 g/mol
LogP3.14
Rot. Bonds5
About (10R)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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 155914211) has the molecular formula C33H37N7O6 and a molecular weight of 627.70 g/mol. Its IUPAC name is (10R)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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 | 155914211 |
| Molecular Formula | C33H37N7O6 |
| Molecular Weight | 627.70 g/mol |
| Exact Mass | 627.28 |
| IUPAC Name | (10R)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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 | COc1ccc(C(=O)N2CCNC(=O)c3ccc(OC)c(c3)OCCn3nc(-c4ccccc4)nc3[C@@H](C(C)C)NC(=O)C2)cn1 |
| InChI | InChI=1S/C33H37N7O6/c1-21(2)29-31-37-30(22-8-6-5-7-9-22)38-40(31)16-17-46-26-18-23(10-12-25(26)44-3)32(42)34-14-15-39(20-27(41)36-29)33(43)24-11-13-28(45-4)35-19-24/h5-13,18-19,21,29H,14-17,20H2,1-4H3,(H,34,42)(H,36,41)/t29-/m1/s1 |
| InChIKey | YJOKFYBWEVUYPA-GDLZYMKVSA-N |
| XLogP | 3.14 |
| TPSA | 149.80 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 627.70 |
| LogP ≤ 5 | 3.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of (10R)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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 155914211) is (10R)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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 COc1ccc(C(=O)N2CCNC(=O)c3ccc(OC)c(c3)OCCn3nc(-c4ccccc4)nc3[C@@H](C(C)C)NC(=O)C2)cn1.
What is the InChIKey of (10R)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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 YJOKFYBWEVUYPA-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H37N7O6/c1-21(2)29-31-37-30(22-8-6-5-7-9-22)38-40(31)16-17-46-26-18-23(10-12-25(26)44-3)32(42)34-14-15-39(20-27(41)36-29)33(43)24-11-13-28(45-4)35-19-24/h5-13,18-19,21,29H,14-17,20H2,1-4H3,(H,34,42)(H,36,41)/t29-/m1/s1.
What are the key properties of (10R)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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 627.70 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-22-methoxy-14-(6-methoxypyridine-3-carbonyl)-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 155914211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155914211 — identifiers, structure, computed properties (public domain)
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