1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide

C28H39N9O4 — CID 129226391

IUPAC1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)Nc2nn[nH]n2)nn1C1CCCC1
InChIInChI=1S/C28H39N9O4/c1-40-23-11-8-12-24(41-2)26(23)22-18-21(33-37(22)20-9-4-5-10-20)27(39)29-19(13-16-36-14-6-3-7-15-36)17-25(38)30-28-31-34-35-32-28/h8,11-12,18-20H,3-7,9-10,13-17H2,1-2H3,(H,29,39)(H2,30,31,32,34,35,38)/t19-/m0/s1
InChIKeyWAXFWSOAIMXGIZ-IBGZPJMESA-N
MW565.68 g/mol
LogP3.20
Rot. Bonds12

About 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide

1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide (PubChem CID 129226391) has the molecular formula C28H39N9O4 and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide
PubChem CID129226391
Molecular FormulaC28H39N9O4
Molecular Weight565.68 g/mol
Exact Mass565.31
IUPAC Name1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)Nc2nn[nH]n2)nn1C1CCCC1
InChIInChI=1S/C28H39N9O4/c1-40-23-11-8-12-24(41-2)26(23)22-18-21(33-37(22)20-9-4-5-10-20)27(39)29-19(13-16-36-14-6-3-7-15-36)17-25(38)30-28-31-34-35-32-28/h8,11-12,18-20H,3-7,9-10,13-17H2,1-2H3,(H,29,39)(H2,30,31,32,34,35,38)/t19-/m0/s1
InChIKeyWAXFWSOAIMXGIZ-IBGZPJMESA-N
XLogP3.20
TPSA152.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide (CID 129226391) is 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)Nc2nn[nH]n2)nn1C1CCCC1.
What is the InChIKey of 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide?
The InChIKey is WAXFWSOAIMXGIZ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H39N9O4/c1-40-23-11-8-12-24(41-2)26(23)22-18-21(33-37(22)20-9-4-5-10-20)27(39)29-19(13-16-36-14-6-3-7-15-36)17-25(38)30-28-31-34-35-32-28/h8,11-12,18-20H,3-7,9-10,13-17H2,1-2H3,(H,29,39)(H2,30,31,32,34,35,38)/t19-/m0/s1.
What are the key properties of 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide?
1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide has a molecular weight of 565.68 g/mol, XLogP of 3.20, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylamino)pentan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).