(1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C24H30N4O — CID 25386116

IUPAC(1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccc(-n2cc([C@@H]3C[C@H]4CN(C5CCCC5)C(=O)[C@]45CCCN35)cn2)cc1
InChIInChI=1S/C24H30N4O/c1-17-7-9-21(10-8-17)28-15-18(14-25-28)22-13-19-16-26(20-5-2-3-6-20)23(29)24(19)11-4-12-27(22)24/h7-10,14-15,19-20,22H,2-6,11-13,16H2,1H3/t19-,22-,24-/m0/s1
InChIKeyRLPOYHNMCNDWMK-APTRMMRNSA-N
MW390.53 g/mol
LogP3.86
Rot. Bonds3

About (1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25386116) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is (1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25386116
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name(1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccc(-n2cc([C@@H]3C[C@H]4CN(C5CCCC5)C(=O)[C@]45CCCN35)cn2)cc1
InChIInChI=1S/C24H30N4O/c1-17-7-9-21(10-8-17)28-15-18(14-25-28)22-13-19-16-26(20-5-2-3-6-20)23(29)24(19)11-4-12-27(22)24/h7-10,14-15,19-20,22H,2-6,11-13,16H2,1H3/t19-,22-,24-/m0/s1
InChIKeyRLPOYHNMCNDWMK-APTRMMRNSA-N
XLogP3.86
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1H-pyrazol-1-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895811
(3aS,5S,9aS)-2-methyl-5-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
CID 16188881
(3aS*,5S*,9aS*)-2-cyclopentyl-5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
CID 16190520
(3aS*,5S*,9aS*)-2-cyclopentyl-5-(1-methyl-3-phenyl-1H-pyrazol-4-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
CID 16192119
(3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(5-methyl-1-propyl-1H-pyrazol-4-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
CID 16192485
(3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(1-isopropyl-1H-pyrazol-4-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
CID 16192512
(3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(1-ethyl-1H-pyrazol-4-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
CID 16190190
(3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(1,5-dimethyl-1H-pyrazol-4-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
CID 16188728
(3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(1-methyl-3-phenyl-1H-pyrazol-4-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
CID 16188803
(3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
CID 16191782
(3aS,5S,9aS)-2-[(2-methylphenyl)methyl]-5-(1-methyl-3-phenyl-4-pyrazolyl)-3a,4,5,7,8,9-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
CID 16191909
(3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
CID 16190033

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25386116) is (1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is Cc1ccc(-n2cc([C@@H]3C[C@H]4CN(C5CCCC5)C(=O)[C@]45CCCN35)cn2)cc1.
What is the InChIKey of (1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is RLPOYHNMCNDWMK-APTRMMRNSA-N. The full InChI is InChI=1S/C24H30N4O/c1-17-7-9-21(10-8-17)28-15-18(14-25-28)22-13-19-16-26(20-5-2-3-6-20)23(29)24(19)11-4-12-27(22)24/h7-10,14-15,19-20,22H,2-6,11-13,16H2,1H3/t19-,22-,24-/m0/s1.
What are the key properties of (1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 390.53 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-cyclopentyl-7-[1-(4-methylphenyl)pyrazol-4-yl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25386116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).