2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide

C30H34N6O4 — CID 164615245

IUPAC2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCOc1cccc(CN2CCC(CNC(=O)c3cncc(NC(=O)c4ccnc(NC(=O)C5CC5)c4)c3)CC2)c1
InChIInChI=1S/C30H34N6O4/c1-40-26-4-2-3-21(13-26)19-36-11-8-20(9-12-36)16-33-28(37)24-14-25(18-31-17-24)34-30(39)23-7-10-32-27(15-23)35-29(38)22-5-6-22/h2-4,7,10,13-15,17-18,20,22H,5-6,8-9,11-12,16,19H2,1H3,(H,33,37)(H,34,39)(H,32,35,38)
InChIKeyWJZXTHCOSALHRW-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.73
Rot. Bonds10

About 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide

2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 164615245) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID164615245
Molecular FormulaC30H34N6O4
Molecular Weight542.64 g/mol
Exact Mass542.26
IUPAC Name2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCOc1cccc(CN2CCC(CNC(=O)c3cncc(NC(=O)c4ccnc(NC(=O)C5CC5)c4)c3)CC2)c1
InChIInChI=1S/C30H34N6O4/c1-40-26-4-2-3-21(13-26)19-36-11-8-20(9-12-36)16-33-28(37)24-14-25(18-31-17-24)34-30(39)23-7-10-32-27(15-23)35-29(38)22-5-6-22/h2-4,7,10,13-15,17-18,20,22H,5-6,8-9,11-12,16,19H2,1H3,(H,33,37)(H,34,39)(H,32,35,38)
InChIKeyWJZXTHCOSALHRW-UHFFFAOYSA-N
XLogP3.73
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 135394452
N-(3-(4-(4-Methoxyphenyl)piperazin-1-yl)propyl)-2-(1-methyl-6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl)acetamide
CID 44665680
6-cyclopropyl-N-[4-methoxy-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548303
6-cyclopropyl-N-[4-(2-methoxyethoxy)-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548350
N-(4-phenoxyphenyl)-2-((pyridin-4-ylmethyl)amino)nicotinamide
CID 16040289
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CID 463557
6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide
CID 89650975
3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
2-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propylamino)-N,N-dimethylnicotinamide
CID 9865577
2-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10499343
1-[2-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propylamino]-3-pyridinyl]-2,2-dimethylpropan-1-one
CID 10525639

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide (CID 164615245) is 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide is COc1cccc(CN2CCC(CNC(=O)c3cncc(NC(=O)c4ccnc(NC(=O)C5CC5)c4)c3)CC2)c1.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is WJZXTHCOSALHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-40-26-4-2-3-21(13-26)19-36-11-8-20(9-12-36)16-33-28(37)24-14-25(18-31-17-24)34-30(39)23-7-10-32-27(15-23)35-29(38)22-5-6-22/h2-4,7,10,13-15,17-18,20,22H,5-6,8-9,11-12,16,19H2,1H3,(H,33,37)(H,34,39)(H,32,35,38).
What are the key properties of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 164615245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).