cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid

C18H25N3O3 — CID 120675336

IUPACcis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C18H25N3O3/c22-17(20-15-7-5-13(11-15)18(23)24)14-6-8-16(19-12-14)21-9-3-1-2-4-10-21/h6,8,12-13,15H,1-5,7,9-11H2,(H,20,22)(H,23,24)/t13-,15+/m0/s1
InChIKeyPTRVCBBSCUOILC-DZGCQCFKSA-N
MW331.42 g/mol
LogP2.45
Rot. Bonds4

About cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120675336) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120675336
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namecis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C18H25N3O3/c22-17(20-15-7-5-13(11-15)18(23)24)14-6-8-16(19-12-14)21-9-3-1-2-4-10-21/h6,8,12-13,15H,1-5,7,9-11H2,(H,20,22)(H,23,24)/t13-,15+/m0/s1
InChIKeyPTRVCBBSCUOILC-DZGCQCFKSA-N
XLogP2.45
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-piperidin-4-yl-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119386740
N-piperidin-3-yl-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119425253
6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 37319301
trans-(1R,3R)-3-[(6-methylpyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 97318292
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
6-(azetidin-1-yl)-N-[4-(pyridin-2-ylamino)cyclohexyl]pyridine-3-carboxamide
CID 136584132
6-pyrrolidin-1-yl-N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]pyridine-3-carboxamide
CID 95771822
N-cyclopropyl-6-[4-(2-hydroxyphenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 47016815
6-(cyclopropylamino)-N-(6-piperidin-1-yl-3-pyridinyl)pyridine-3-carboxamide
CID 56799221
N-(2-aminoethyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119382780
6-(4-carboxypiperidin-1-yl)pyridine-3-carboxylic acid
CID 71212709
1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 102554636

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120675336) is cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is PTRVCBBSCUOILC-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-17(20-15-7-5-13(11-15)18(23)24)14-6-8-16(19-12-14)21-9-3-1-2-4-10-21/h6,8,12-13,15H,1-5,7,9-11H2,(H,20,22)(H,23,24)/t13-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).