(1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H27ClN2O3 — CID 70731886

IUPAC(1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(Cl)c(OC)c(OC)c1)C2
InChIInChI=1S/C19H27ClN2O3/c1-4-7-22-15-6-5-14(19(22)23)11-21(12-15)10-13-8-16(20)18(25-3)17(9-13)24-2/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyUJCFYRLPYYMNAV-LSDHHAIUSA-N
MW366.89 g/mol
LogP3.19
Rot. Bonds6

About (1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70731886) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is (1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70731886
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name(1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(Cl)c(OC)c(OC)c1)C2
InChIInChI=1S/C19H27ClN2O3/c1-4-7-22-15-6-5-14(19(22)23)11-21(12-15)10-13-8-16(20)18(25-3)17(9-13)24-2/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyUJCFYRLPYYMNAV-LSDHHAIUSA-N
XLogP3.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133121677
(9aR)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 97157855
(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130257
(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729444
(1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779972
3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 53044238
(1R,5S)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133137605
1-[1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967766
(3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91905947
5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 171141817
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
CID 120909190
(3aS,6aS)-5-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72880603

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70731886) is (1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(Cl)c(OC)c(OC)c1)C2.
What is the InChIKey of (1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is UJCFYRLPYYMNAV-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-4-7-22-15-6-5-14(19(22)23)11-21(12-15)10-13-8-16(20)18(25-3)17(9-13)24-2/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 366.89 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70731886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).