3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone

C16H22N2O3 — CID 115950779

IUPAC3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(N)c(C(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C16H22N2O3/c1-20-12-6-13(15(17)14(7-12)21-2)16(19)18-8-10-4-3-5-11(10)9-18/h6-7,10-11H,3-5,8-9,17H2,1-2H3
InChIKeyLASZLKHQJHXKBR-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.16
Rot. Bonds3

About 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone (PubChem CID 115950779) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone
PubChem CID115950779
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(N)c(C(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C16H22N2O3/c1-20-12-6-13(15(17)14(7-12)21-2)16(19)18-8-10-4-3-5-11(10)9-18/h6-7,10-11H,3-5,8-9,17H2,1-2H3
InChIKeyLASZLKHQJHXKBR-UHFFFAOYSA-N
XLogP2.16
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106667097
(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 112606053
(2-amino-3,5-dimethoxyphenyl)-(3-hydroxy-3-propan-2-ylazetidin-1-yl)methanone
CID 107210816
(2-amino-3,5-dimethoxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313239
cyclopentylmethyl 2-amino-3,5-dimethoxybenzoate
CID 115604510
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518
(1-methylpiperidin-4-yl) 2-amino-3,5-dimethoxybenzoate
CID 115950808
(3-aminoazetidin-1-yl)-(2,5-dimethoxyphenyl)methanone
CID 63755995
2-amino-3,5-dimethoxy-N-[(2-methylcyclopentyl)methyl]benzamide
CID 107416343
2-amino-3,5-dimethoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 115950482
2-amino-3,5-dimethoxy-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 115950596
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 115969440

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone (CID 115950779) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone is COc1cc(OC)c(N)c(C(=O)N2CC3CCCC3C2)c1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone?
The InChIKey is LASZLKHQJHXKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-20-12-6-13(15(17)14(7-12)21-2)16(19)18-8-10-4-3-5-11(10)9-18/h6-7,10-11H,3-5,8-9,17H2,1-2H3.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone?
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone has a molecular weight of 290.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 115950779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).