(1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C19H24ClN3O2 — CID 70722894

IUPAC(1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O
InChIInChI=1S/C19H24ClN3O2/c1-12-8-15(20)5-7-17(12)21-19(25)22-10-14-4-6-16(11-22)23(18(14)24)9-13-2-3-13/h5,7-8,13-14,16H,2-4,6,9-11H2,1H3,(H,21,25)/t14-,16+/m0/s1
InChIKeyJXHLOPOUOLNWBD-GOEBONIOSA-N
MW361.87 g/mol
LogP3.51
Rot. Bonds3

About (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 70722894) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID70722894
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name(1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O
InChIInChI=1S/C19H24ClN3O2/c1-12-8-15(20)5-7-17(12)21-19(25)22-10-14-4-6-16(11-22)23(18(14)24)9-13-2-3-13/h5,7-8,13-14,16H,2-4,6,9-11H2,1H3,(H,21,25)/t14-,16+/m0/s1
InChIKeyJXHLOPOUOLNWBD-GOEBONIOSA-N
XLogP3.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72838940
(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135108794
N-(4-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)piperazine-1-carboxamide
CID 47031993
(1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133127368
N-(4-chloro-2-methylphenyl)-4-[(1S,2S)-2-hydroxycyclopentyl]piperazine-1-carboxamide
CID 95299451
(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70720042
N-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 22615613
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265532
(3S,4R)-N-(4-chloro-2-methylphenyl)-3-(dimethylamino)-4-propan-2-ylpyrrolidine-1-carboxamide
CID 72873398
N-(4-chloro-2-methylphenyl)-3-(methanesulfonamido)-4-propan-2-ylpyrrolidine-1-carboxamide
CID 78087279
N-(4-chloro-2-methylphenyl)-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide
CID 136518198
N-(4-chloro-2-methylphenyl)-2-ethylpiperidine-1-carboxamide
CID 108990888

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 70722894) is (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is Cc1cc(Cl)ccc1NC(=O)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O.
What is the InChIKey of (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is JXHLOPOUOLNWBD-GOEBONIOSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-12-8-15(20)5-7-17(12)21-19(25)22-10-14-4-6-16(11-22)23(18(14)24)9-13-2-3-13/h5,7-8,13-14,16H,2-4,6,9-11H2,1H3,(H,21,25)/t14-,16+/m0/s1.
What are the key properties of (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 361.87 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 70722894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).