(3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H22ClN3O3 — CID 55936092

IUPAC(3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCN1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C20H22ClN3O3/c1-27-18-7-6-15(21)11-16(18)23-19(25)8-9-24-12-14-5-3-2-4-13(14)10-17(24)20(22)26/h2-7,11,17H,8-10,12H2,1H3,(H2,22,26)(H,23,25)/t17-/m0/s1
InChIKeyATTMFBDRDTVLRJ-KRWDZBQOSA-N
MW387.87 g/mol
LogP2.59
Rot. Bonds6

About (3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55936092) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is (3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55936092
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name(3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCN1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C20H22ClN3O3/c1-27-18-7-6-15(21)11-16(18)23-19(25)8-9-24-12-14-5-3-2-4-13(14)10-17(24)20(22)26/h2-7,11,17H,8-10,12H2,1H3,(H2,22,26)(H,23,25)/t17-/m0/s1
InChIKeyATTMFBDRDTVLRJ-KRWDZBQOSA-N
XLogP2.59
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112807051
N-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydroindol-1-yl)propanamide
CID 109034841
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
N'-(5-chloro-2-methoxyphenyl)butanediamide
CID 94271903
N-(5-chloro-2-methoxyphenyl)-3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 55482977
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 120761345
N-(5-chloro-2-methoxyphenyl)-3-(2,6-dimethylmorpholin-4-yl)propanamide
CID 51302513
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 3302526
methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 84830532
N-(5-chloro-2-methoxyphenyl)-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 7940760
N-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypiperidin-1-yl)propanamide
CID 75834881
(3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55941287

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55936092) is (3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(Cl)cc1NC(=O)CCN1Cc2ccccc2C[C@H]1C(N)=O.
What is the InChIKey of (3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ATTMFBDRDTVLRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-27-18-7-6-15(21)11-16(18)23-19(25)8-9-24-12-14-5-3-2-4-13(14)10-17(24)20(22)26/h2-7,11,17H,8-10,12H2,1H3,(H2,22,26)(H,23,25)/t17-/m0/s1.
What are the key properties of (3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55936092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).