(3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H26N4O2 — CID 40821814

IUPAC(3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1
InChIInChI=1S/C21H26N4O2/c1-24(2)18-9-7-15(8-10-18)12-23-20(26)14-25-13-17-6-4-3-5-16(17)11-19(25)21(22)27/h3-10,19H,11-14H2,1-2H3,(H2,22,27)(H,23,26)/t19-/m0/s1
InChIKeyMMSFSWUFOHQGAF-IBGZPJMESA-N
MW366.47 g/mol
LogP1.28
Rot. Bonds6

About (3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 40821814) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID40821814
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1
InChIInChI=1S/C21H26N4O2/c1-24(2)18-9-7-15(8-10-18)12-23-20(26)14-25-13-17-6-4-3-5-16(17)11-19(25)21(22)27/h3-10,19H,11-14H2,1-2H3,(H2,22,27)(H,23,26)/t19-/m0/s1
InChIKeyMMSFSWUFOHQGAF-IBGZPJMESA-N
XLogP1.28
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39965035
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
(3S)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934491
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438016
N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60513177
(3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55926915
2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55410790
(3R)-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98752081
(3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934817
methyl (3S)-2-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693785
N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9305460

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 40821814) is (3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C)c1ccc(CNC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1.
What is the InChIKey of (3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MMSFSWUFOHQGAF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O2/c1-24(2)18-9-7-15(8-10-18)12-23-20(26)14-25-13-17-6-4-3-5-16(17)11-19(25)21(22)27/h3-10,19H,11-14H2,1-2H3,(H2,22,27)(H,23,26)/t19-/m0/s1.
What are the key properties of (3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 40821814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).