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

C30H43N9O4 — CID 129226855

IUPAC1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-[2-(2H-tetrazol-5-yl)ethylamino]pentan-3-yl]pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NCCc2nn[nH]n2)nn1C1CCCC1
InChIInChI=1S/C30H43N9O4/c1-42-25-11-8-12-26(43-2)29(25)24-20-23(35-39(24)22-9-4-5-10-22)30(41)32-21(14-18-38-16-6-3-7-17-38)19-28(40)31-15-13-27-33-36-37-34-27/h8,11-12,20-22H,3-7,9-10,13-19H2,1-2H3,(H,31,40)(H,32,41)(H,33,34,36,37)/t21-/m0/s1
InChIKeyJVVFYCVTLHIGJD-NRFANRHFSA-N
MW593.73 g/mol
LogP2.92
Rot. Bonds14

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

1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-[2-(2H-tetrazol-5-yl)ethylamino]pentan-3-yl]pyrazole-3-carboxamide (PubChem CID 129226855) has the molecular formula C30H43N9O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-[2-(2H-tetrazol-5-yl)ethylamino]pentan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-[2-(2H-tetrazol-5-yl)ethylamino]pentan-3-yl]pyrazole-3-carboxamide
PubChem CID129226855
Molecular FormulaC30H43N9O4
Molecular Weight593.73 g/mol
Exact Mass593.34
IUPAC Name1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-[2-(2H-tetrazol-5-yl)ethylamino]pentan-3-yl]pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NCCc2nn[nH]n2)nn1C1CCCC1
InChIInChI=1S/C30H43N9O4/c1-42-25-11-8-12-26(43-2)29(25)24-20-23(35-39(24)22-9-4-5-10-22)30(41)32-21(14-18-38-16-6-3-7-17-38)19-28(40)31-15-13-27-33-36-37-34-27/h8,11-12,20-22H,3-7,9-10,13-19H2,1-2H3,(H,31,40)(H,32,41)(H,33,34,36,37)/t21-/m0/s1
InChIKeyJVVFYCVTLHIGJD-NRFANRHFSA-N
XLogP2.92
TPSA152.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 52.92
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-[2-(2H-tetrazol-5-yl)ethylamino]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-[2-(2H-tetrazol-5-yl)ethylamino]pentan-3-yl]pyrazole-3-carboxamide (CID 129226855) is 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-[2-(2H-tetrazol-5-yl)ethylamino]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-[2-(2H-tetrazol-5-yl)ethylamino]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-[2-(2H-tetrazol-5-yl)ethylamino]pentan-3-yl]pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NCCc2nn[nH]n2)nn1C1CCCC1.
What is the InChIKey of 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-[2-(2H-tetrazol-5-yl)ethylamino]pentan-3-yl]pyrazole-3-carboxamide?
The InChIKey is JVVFYCVTLHIGJD-NRFANRHFSA-N. The full InChI is InChI=1S/C30H43N9O4/c1-42-25-11-8-12-26(43-2)29(25)24-20-23(35-39(24)22-9-4-5-10-22)30(41)32-21(14-18-38-16-6-3-7-17-38)19-28(40)31-15-13-27-33-36-37-34-27/h8,11-12,20-22H,3-7,9-10,13-19H2,1-2H3,(H,31,40)(H,32,41)(H,33,34,36,37)/t21-/m0/s1.
What are the key properties of 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-[2-(2H-tetrazol-5-yl)ethylamino]pentan-3-yl]pyrazole-3-carboxamide?
1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-[2-(2H-tetrazol-5-yl)ethylamino]pentan-3-yl]pyrazole-3-carboxamide has a molecular weight of 593.73 g/mol, XLogP of 2.92, 14 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-[2-(2H-tetrazol-5-yl)ethylamino]pentan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).