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

C29H41N9O4 — CID 129226850

IUPAC1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NCc2nn[nH]n2)nn1C1CCCC1
InChIInChI=1S/C29H41N9O4/c1-41-24-11-8-12-25(42-2)28(24)23-18-22(34-38(23)21-9-4-5-10-21)29(40)31-20(13-16-37-14-6-3-7-15-37)17-27(39)30-19-26-32-35-36-33-26/h8,11-12,18,20-21H,3-7,9-10,13-17,19H2,1-2H3,(H,30,39)(H,31,40)(H,32,33,35,36)/t20-/m0/s1
InChIKeyVELNVMWISOKLLJ-FQEVSTJZSA-N
MW579.71 g/mol
LogP2.88
Rot. Bonds13

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

1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]pyrazole-3-carboxamide (PubChem CID 129226850) has the molecular formula C29H41N9O4 and a molecular weight of 579.71 g/mol. Its IUPAC name is 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylmethylamino)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-ylmethylamino)pentan-3-yl]pyrazole-3-carboxamide
PubChem CID129226850
Molecular FormulaC29H41N9O4
Molecular Weight579.71 g/mol
Exact Mass579.33
IUPAC Name1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NCc2nn[nH]n2)nn1C1CCCC1
InChIInChI=1S/C29H41N9O4/c1-41-24-11-8-12-25(42-2)28(24)23-18-22(34-38(23)21-9-4-5-10-21)29(40)31-20(13-16-37-14-6-3-7-15-37)17-27(39)30-19-26-32-35-36-33-26/h8,11-12,18,20-21H,3-7,9-10,13-17,19H2,1-2H3,(H,30,39)(H,31,40)(H,32,33,35,36)/t20-/m0/s1
InChIKeyVELNVMWISOKLLJ-FQEVSTJZSA-N
XLogP2.88
TPSA152.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 52.88
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-ylmethylamino)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-ylmethylamino)pentan-3-yl]pyrazole-3-carboxamide (CID 129226850) is 1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylmethylamino)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-ylmethylamino)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-ylmethylamino)pentan-3-yl]pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NCc2nn[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-ylmethylamino)pentan-3-yl]pyrazole-3-carboxamide?
The InChIKey is VELNVMWISOKLLJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H41N9O4/c1-41-24-11-8-12-25(42-2)28(24)23-18-22(34-38(23)21-9-4-5-10-21)29(40)31-20(13-16-37-14-6-3-7-15-37)17-27(39)30-19-26-32-35-36-33-26/h8,11-12,18,20-21H,3-7,9-10,13-17,19H2,1-2H3,(H,30,39)(H,31,40)(H,32,33,35,36)/t20-/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-ylmethylamino)pentan-3-yl]pyrazole-3-carboxamide?
1-cyclopentyl-5-(2,6-dimethoxyphenyl)-N-[(3S)-1-oxo-5-piperidin-1-yl-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]pyrazole-3-carboxamide has a molecular weight of 579.71 g/mol, XLogP of 2.88, 13 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-ylmethylamino)pentan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).