1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one
C38H38N4O4 — CID 123270114
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one
SMILESCC1(O)CCN(C(=O)c2ccc(-c3cc4[nH]ccc(-c5cccc(CCC(=O)c6ccc(C7CC7)nc6)c5CO)c-4c3)nc2)CC1
InChIInChI=1S/C38H38N4O4/c1-38(46)14-17-42(18-15-38)37(45)27-8-11-34(41-22-27)28-19-31-30(13-16-39-35(31)20-28)29-4-2-3-24(32(29)23-43)9-12-36(44)26-7-10-33(40-21-26)25-5-6-25/h2-4,7-8,10-11,13,16,19-22,25,39,43,46H,5-6,9,12,14-15,17-18,23H2,1H3
InChIKeyFMXQFHUYEQHVIX-UHFFFAOYSA-N
MW614.75 g/mol
LogP6.42
Rot. Bonds9
About 1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one
1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one (PubChem CID 123270114) has the molecular formula C38H38N4O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one.
Molecular Properties
| Compound Name | 1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one |
|---|---|
| PubChem CID | 123270114 |
| Molecular Formula | C38H38N4O4 |
| Molecular Weight | 614.75 g/mol |
| Exact Mass | 614.29 |
| IUPAC Name | 1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one |
| SMILES | CC1(O)CCN(C(=O)c2ccc(-c3cc4[nH]ccc(-c5cccc(CCC(=O)c6ccc(C7CC7)nc6)c5CO)c-4c3)nc2)CC1 |
| InChI | InChI=1S/C38H38N4O4/c1-38(46)14-17-42(18-15-38)37(45)27-8-11-34(41-22-27)28-19-31-30(13-16-39-35(31)20-28)29-4-2-3-24(32(29)23-43)9-12-36(44)26-7-10-33(40-21-26)25-5-6-25/h2-4,7-8,10-11,13,16,19-22,25,39,43,46H,5-6,9,12,14-15,17-18,23H2,1H3 |
| InChIKey | FMXQFHUYEQHVIX-UHFFFAOYSA-N |
| XLogP | 6.42 |
| TPSA | 119.41 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 614.75 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of 1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one?
The IUPAC name of 1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one (CID 123270114) is 1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one is CC1(O)CCN(C(=O)c2ccc(-c3cc4[nH]ccc(-c5cccc(CCC(=O)c6ccc(C7CC7)nc6)c5CO)c-4c3)nc2)CC1.
What is the InChIKey of 1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one?
The InChIKey is FMXQFHUYEQHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O4/c1-38(46)14-17-42(18-15-38)37(45)27-8-11-34(41-22-27)28-19-31-30(13-16-39-35(31)20-28)29-4-2-3-24(32(29)23-43)9-12-36(44)26-7-10-33(40-21-26)25-5-6-25/h2-4,7-8,10-11,13,16,19-22,25,39,43,46H,5-6,9,12,14-15,17-18,23H2,1H3.
What are the key properties of 1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one?
1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one has a molecular weight of 614.75 g/mol, XLogP of 6.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyclopropyl-3-pyridinyl)-3-[2-(hydroxymethyl)-3-[6-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-cyclopenta[b]pyridin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 123270114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123270114 — identifiers, structure, computed properties (public domain)
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