(3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H20Cl2N2O3 — CID 87040234

IUPAC(3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C19H20Cl2N2O3/c20-15-6-3-7-16(21)18(15)26-11-14(24)10-23-9-13-5-2-1-4-12(13)8-17(23)19(22)25/h1-7,14,17,24H,8-11H2,(H2,22,25)/t14?,17-/m0/s1
InChIKeyKSSSFJJMPCWBEF-JRZJBTRGSA-N
MW395.29 g/mol
LogP2.65
Rot. Bonds6

About (3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 87040234) has the molecular formula C19H20Cl2N2O3 and a molecular weight of 395.29 g/mol. Its IUPAC name is (3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID87040234
Molecular FormulaC19H20Cl2N2O3
Molecular Weight395.29 g/mol
Exact Mass394.09
IUPAC Name(3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C19H20Cl2N2O3/c20-15-6-3-7-16(21)18(15)26-11-14(24)10-23-9-13-5-2-1-4-12(13)8-17(23)19(22)25/h1-7,14,17,24H,8-11H2,(H2,22,25)/t14?,17-/m0/s1
InChIKeyKSSSFJJMPCWBEF-JRZJBTRGSA-N
XLogP2.65
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040204
(3R)-2-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97152965
(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935265
(3R)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39965035
(3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934817
(3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124739699
(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41036854
(3S)-N-tert-butyl-2-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 74226741
(2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide
CID 110921547
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17488528
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
1-(2,6-dichlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 4024808

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 87040234) is (3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1CC(O)COc1c(Cl)cccc1Cl.
What is the InChIKey of (3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KSSSFJJMPCWBEF-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3/c20-15-6-3-7-16(21)18(15)26-11-14(24)10-23-9-13-5-2-1-4-12(13)8-17(23)19(22)25/h1-7,14,17,24H,8-11H2,(H2,22,25)/t14?,17-/m0/s1.
What are the key properties of (3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 395.29 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 87040234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).