(3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C22H22Cl2N2O3 — CID 171679614

IUPAC(3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCc2c(cccc2C(=O)N2CCCC2CO)C1
InChIInChI=1S/C22H22Cl2N2O3/c23-19-7-6-14(11-20(19)24)21(28)25-10-8-17-15(12-25)3-1-5-18(17)22(29)26-9-2-4-16(26)13-27/h1,3,5-7,11,16,27H,2,4,8-10,12-13H2
InChIKeySCZWLZMJJSMPHJ-UHFFFAOYSA-N
MW433.34 g/mol
LogP3.79
Rot. Bonds3

About (3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 171679614) has the molecular formula C22H22Cl2N2O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID171679614
Molecular FormulaC22H22Cl2N2O3
Molecular Weight433.34 g/mol
Exact Mass432.10
IUPAC Name(3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCc2c(cccc2C(=O)N2CCCC2CO)C1
InChIInChI=1S/C22H22Cl2N2O3/c23-19-7-6-14(11-20(19)24)21(28)25-10-8-17-15(12-25)3-1-5-18(17)22(29)26-9-2-4-16(26)13-27/h1,3,5-7,11,16,27H,2,4,8-10,12-13H2
InChIKeySCZWLZMJJSMPHJ-UHFFFAOYSA-N
XLogP3.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
[(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 171679720
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
[2-(hydroxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62849882
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
(3-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421627
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956210
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81290747
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
CID 155965108

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 171679614) is (3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c(cccc2C(=O)N2CCCC2CO)C1.
What is the InChIKey of (3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is SCZWLZMJJSMPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3/c23-19-7-6-14(11-20(19)24)21(28)25-10-8-17-15(12-25)3-1-5-18(17)22(29)26-9-2-4-16(26)13-27/h1,3,5-7,11,16,27H,2,4,8-10,12-13H2.
What are the key properties of (3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 433.34 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 171679614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).