N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide

C26H25N5O — CID 2115782

IUPACN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C26H25N5O/c32-26(24-19-7-3-4-9-21(19)28-22-10-6-8-20(22)24)27-18-14-12-17(13-15-18)25-30-29-23-11-2-1-5-16-31(23)25/h3-4,7,9,12-15H,1-2,5-6,8,10-11,16H2,(H,27,32)
InChIKeyXZAUXIJJZWUAKS-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.96
Rot. Bonds3

About N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide

N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide (PubChem CID 2115782) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
PubChem CID2115782
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C26H25N5O/c32-26(24-19-7-3-4-9-21(19)28-22-10-6-8-20(22)24)27-18-14-12-17(13-15-18)25-30-29-23-11-2-1-5-16-31(23)25/h3-4,7,9,12-15H,1-2,5-6,8,10-11,16H2,(H,27,32)
InChIKeyXZAUXIJJZWUAKS-UHFFFAOYSA-N
XLogP4.96
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide with MolForge

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Related Compounds

1-[4-[(1-Ethyl-3-methylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]propan-1-one
CID 44446746
(R)-(4-fluorophenyl)(8-methyl-3-(quinolin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 67452275
3-((4-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl)imino)indolin-2-one
CID 135415471
(4-fluorophenyl)(3-(8-fluoroquinolin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 53482150
(4-fluorophenyl)(3-(quinolin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 53482944
(S)-(4-fluorophenyl)(8-methyl-3-(quinolin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 67448740
(4-fluorophenyl)(8-methyl-3-(quinolin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 67448741
N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 4101282
(4-{[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]methyl}piperidino)[2-(4-fluorophenyl)-4-quinolyl]methanone
CID 91919538
[4-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[2-(4-fluorophenyl)quinolin-4-yl]methanone
CID 91919550
4-[(1,3-Dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzamide
CID 44446744
N-(4-{5H,6H,7H,8H-[1,2,4]Triazolo[4,3-A]pyridin-3-YL}phenyl)quinoline-2-carboxamide
CID 91889013

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?
The IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide (CID 2115782) is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide.
What is the SMILES notation for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?
The canonical SMILES for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide is O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1c2c(nc3ccccc13)CCC2.
What is the InChIKey of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?
The InChIKey is XZAUXIJJZWUAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c32-26(24-19-7-3-4-9-21(19)28-22-10-6-8-20(22)24)27-18-14-12-17(13-15-18)25-30-29-23-11-2-1-5-16-31(23)25/h3-4,7,9,12-15H,1-2,5-6,8,10-11,16H2,(H,27,32).
What are the key properties of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 2115782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).