1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid

C29H32N6O3 — CID 67600012

IUPAC1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc2ncccc2c1)CC1(C(=O)O)CCCC1c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C29H32N6O3/c1-2-3-12-26(36)35(18-20-13-14-25-21(17-20)8-7-16-30-25)19-29(28(37)38)15-6-11-24(29)22-9-4-5-10-23(22)27-31-33-34-32-27/h4-5,7-10,13-14,16-17,24H,2-3,6,11-12,15,18-19H2,1H3,(H,37,38)(H,31,32,33,34)
InChIKeyMURZXACLARZLMF-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.97
Rot. Bonds10

About 1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid

1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid (PubChem CID 67600012) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid
PubChem CID67600012
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc2ncccc2c1)CC1(C(=O)O)CCCC1c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C29H32N6O3/c1-2-3-12-26(36)35(18-20-13-14-25-21(17-20)8-7-16-30-25)19-29(28(37)38)15-6-11-24(29)22-9-4-5-10-23(22)27-31-33-34-32-27/h4-5,7-10,13-14,16-17,24H,2-3,6,11-12,15,18-19H2,1H3,(H,37,38)(H,31,32,33,34)
InChIKeyMURZXACLARZLMF-UHFFFAOYSA-N
XLogP4.97
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid (CID 67600012) is 1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid is CCCCC(=O)N(Cc1ccc2ncccc2c1)CC1(C(=O)O)CCCC1c1ccccc1-c1nn[nH]n1.
What is the InChIKey of 1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is MURZXACLARZLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-2-3-12-26(36)35(18-20-13-14-25-21(17-20)8-7-16-30-25)19-29(28(37)38)15-6-11-24(29)22-9-4-5-10-23(22)27-31-33-34-32-27/h4-5,7-10,13-14,16-17,24H,2-3,6,11-12,15,18-19H2,1H3,(H,37,38)(H,31,32,33,34).
What are the key properties of 1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid?
1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 67600012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).