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

C30H34N6O3 — CID 164616198

IUPAC2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1cccc(CN2CCC(CNC(=O)c3cncc(NC(=O)c4ccnc(NC(=O)C5CC5)c4)c3)CC2)c1
InChIInChI=1S/C30H34N6O3/c1-20-3-2-4-22(13-20)19-36-11-8-21(9-12-36)16-33-28(37)25-14-26(18-31-17-25)34-30(39)24-7-10-32-27(15-24)35-29(38)23-5-6-23/h2-4,7,10,13-15,17-18,21,23H,5-6,8-9,11-12,16,19H2,1H3,(H,33,37)(H,34,39)(H,32,35,38)
InChIKeyGGLCKIAHVMTJTH-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.03
Rot. Bonds9

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

2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 164616198) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID164616198
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1cccc(CN2CCC(CNC(=O)c3cncc(NC(=O)c4ccnc(NC(=O)C5CC5)c4)c3)CC2)c1
InChIInChI=1S/C30H34N6O3/c1-20-3-2-4-22(13-20)19-36-11-8-21(9-12-36)16-33-28(37)25-14-26(18-31-17-25)34-30(39)24-7-10-32-27(15-24)35-29(38)23-5-6-23/h2-4,7,10,13-15,17-18,21,23H,5-6,8-9,11-12,16,19H2,1H3,(H,33,37)(H,34,39)(H,32,35,38)
InChIKeyGGLCKIAHVMTJTH-UHFFFAOYSA-N
XLogP4.03
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide (CID 164616198) is 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide is Cc1cccc(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-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is GGLCKIAHVMTJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-20-3-2-4-22(13-20)19-36-11-8-21(9-12-36)16-33-28(37)25-14-26(18-31-17-25)34-30(39)24-7-10-32-27(15-24)35-29(38)23-5-6-23/h2-4,7,10,13-15,17-18,21,23H,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-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 164616198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).