6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C23H25N9O3 — CID 166485817

IUPAC6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(-n3cc(C(=O)NCCCN)nn3)cc12
InChIInChI=1S/C23H25N9O3/c24-7-2-8-27-23(35)20-14-32(30-29-20)15-4-5-19-18(11-15)17(6-9-26-19)22(34)28-13-21(33)31-10-1-3-16(31)12-25/h4-6,9,11,14,16H,1-3,7-8,10,13,24H2,(H,27,35)(H,28,34)/t16-/m0/s1
InChIKeyLXPFDEYKENAXQE-INIZCTEOSA-N
MW475.51 g/mol
LogP0.14
Rot. Bonds8

About 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 166485817) has the molecular formula C23H25N9O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID166485817
Molecular FormulaC23H25N9O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(-n3cc(C(=O)NCCCN)nn3)cc12
InChIInChI=1S/C23H25N9O3/c24-7-2-8-27-23(35)20-14-32(30-29-20)15-4-5-19-18(11-15)17(6-9-26-19)22(34)28-13-21(33)31-10-1-3-16(31)12-25/h4-6,9,11,14,16H,1-3,7-8,10,13,24H2,(H,27,35)(H,28,34)/t16-/m0/s1
InChIKeyLXPFDEYKENAXQE-INIZCTEOSA-N
XLogP0.14
TPSA171.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-morpholin-4-ylquinoline-4-carboxamide
CID 170151832
methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate
CID 166485805
2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid
CID 166485840
6-(3-aminopropoxy)-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinazoline-4-carboxamide
CID 166472459
8-chloro-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 78145350
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide
CID 167118418
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-dimethylpiperidin-1-yl)quinoline-4-carboxamide
CID 164532771
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-morpholin-4-ylquinoline-4-carboxamide
CID 164532637
2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 169450156
6-(5-azaspiro[2.3]hexan-5-yl)-N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 167118519
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 154966321
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]quinoline-4-carboxamide
CID 164533094

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 166485817) is 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(-n3cc(C(=O)NCCCN)nn3)cc12.
What is the InChIKey of 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is LXPFDEYKENAXQE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N9O3/c24-7-2-8-27-23(35)20-14-32(30-29-20)15-4-5-19-18(11-15)17(6-9-26-19)22(34)28-13-21(33)31-10-1-3-16(31)12-25/h4-6,9,11,14,16H,1-3,7-8,10,13,24H2,(H,27,35)(H,28,34)/t16-/m0/s1.
What are the key properties of 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 0.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 166485817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).