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

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 Name1-(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 CID123270114
Molecular FormulaC38H38N4O4
Molecular Weight614.75 g/mol
Exact Mass614.29
IUPAC Name1-(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
XLogP6.42
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[2-(Hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 58044048
[4-(aminomethyl)naphthalen-2-yl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone;1-[3-(1-cyclopentylpiperidine-3-carbonyl)naphthalen-1-yl]propan-1-one;N-[[3-[1-(cyclopropylmethyl)piperidine-3-carbonyl]naphthalen-1-yl]methyl]acetamide;1-[3-[1-(cyclopropylmethyl)piperidine-3-carbonyl]naphthalen-1-yl]propan-1-one;[1-(cyclopropylmethyl)piperidin-3-yl]-[4-(hydroxymethyl)naphthalen-2-yl]methanone;[1-(cyclopropylmethyl)piperidin-3-yl]-(6-phenyl-3-pyridinyl)methanone;[1-(cyclopropylmethyl)piperidin-3-yl]-(4-pyridin-2-ylphenyl)methanone
CID 158076099
[4-(9-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]-(1H-pyrrolo[3,2-c]pyridin-7-yl)methanone
CID 168957958

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).