(9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C19H25ClN2O — CID 120990503

IUPAC(9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNC1C2CCCC1CC(C(=O)N1CCc3c(Cl)cccc3C1)C2
InChIInChI=1S/C19H25ClN2O/c20-17-6-2-5-14-11-22(8-7-16(14)17)19(23)15-9-12-3-1-4-13(10-15)18(12)21/h2,5-6,12-13,15,18H,1,3-4,7-11,21H2
InChIKeyBPHWWUBOPRTHAM-UHFFFAOYSA-N
MW332.88 g/mol
LogP3.38
Rot. Bonds1

About (9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 120990503) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is (9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID120990503
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Name(9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNC1C2CCCC1CC(C(=O)N1CCc3c(Cl)cccc3C1)C2
InChIInChI=1S/C19H25ClN2O/c20-17-6-2-5-14-11-22(8-7-16(14)17)19(23)15-9-12-3-1-4-13(10-15)18(12)21/h2,5-6,12-13,15,18H,1,3-4,7-11,21H2
InChIKeyBPHWWUBOPRTHAM-UHFFFAOYSA-N
XLogP3.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

[(2R)-1-benzoylpiperidin-2-yl]-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 124758497
[1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperidin-4-yl]-(4-chlorophenyl)methanone
CID 120987051
[1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperidin-4-yl]-phenylmethanone
CID 120984529
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone
CID 119779113
6-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 120991419
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone
CID 120983574
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone;hydrochloride
CID 120983573
1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone
CID 119779119
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-cyclopent-3-en-1-ylmethanone
CID 64766494
N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126427797
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 122065637
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166615577

Frequently Asked Questions

What is the IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 120990503) is (9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is NC1C2CCCC1CC(C(=O)N1CCc3c(Cl)cccc3C1)C2.
What is the InChIKey of (9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is BPHWWUBOPRTHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c20-17-6-2-5-14-11-22(8-7-16(14)17)19(23)15-9-12-3-1-4-13(10-15)18(12)21/h2,5-6,12-13,15,18H,1,3-4,7-11,21H2.
What are the key properties of (9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 332.88 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 120990503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).