(3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol

C20H22ClNO3 — CID 70191655

IUPAC(3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol
SMILESCOc1cc2c(cc1O)C(C1(c3ccccc3Cl)CC1)N(C)[C@@H](O)C2
InChIInChI=1S/C20H22ClNO3/c1-22-18(24)10-12-9-17(25-2)16(23)11-13(12)19(22)20(7-8-20)14-5-3-4-6-15(14)21/h3-6,9,11,18-19,23-24H,7-8,10H2,1-2H3/t18-,19?/m0/s1
InChIKeyCIFQADWYZURHLF-OYKVQYDMSA-N
MW359.85 g/mol
LogP3.63
Rot. Bonds3

About (3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol

(3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol (PubChem CID 70191655) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol.

Molecular Properties

Compound Name(3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol
PubChem CID70191655
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol
SMILESCOc1cc2c(cc1O)C(C1(c3ccccc3Cl)CC1)N(C)[C@@H](O)C2
InChIInChI=1S/C20H22ClNO3/c1-22-18(24)10-12-9-17(25-2)16(23)11-13(12)19(22)20(7-8-20)14-5-3-4-6-15(14)21/h3-6,9,11,18-19,23-24H,7-8,10H2,1-2H3/t18-,19?/m0/s1
InChIKeyCIFQADWYZURHLF-OYKVQYDMSA-N
XLogP3.63
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol?
The IUPAC name of (3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol (CID 70191655) is (3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol.
What is the SMILES notation for (3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol?
The canonical SMILES for (3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol is COc1cc2c(cc1O)C(C1(c3ccccc3Cl)CC1)N(C)[C@@H](O)C2.
What is the InChIKey of (3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol?
The InChIKey is CIFQADWYZURHLF-OYKVQYDMSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-22-18(24)10-12-9-17(25-2)16(23)11-13(12)19(22)20(7-8-20)14-5-3-4-6-15(14)21/h3-6,9,11,18-19,23-24H,7-8,10H2,1-2H3/t18-,19?/m0/s1.
What are the key properties of (3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol?
(3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol has a molecular weight of 359.85 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-3,7-diol is sourced from PubChem (CID 70191655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).