(1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C25H34N4O4 — CID 93144933

IUPAC(1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](CNC(=O)Nc1ccc(C)cc1)N(C(=O)NC(C)(C)C)CC2
InChIInChI=1S/C25H34N4O4/c1-16-7-9-18(10-8-16)27-23(30)26-15-20-19-14-22(33-6)21(32-5)13-17(19)11-12-29(20)24(31)28-25(2,3)4/h7-10,13-14,20H,11-12,15H2,1-6H3,(H,28,31)(H2,26,27,30)/t20-/m1/s1
InChIKeySNEMHZQKFLZAAA-HXUWFJFHSA-N
MW454.57 g/mol
LogP4.24
Rot. Bonds5

About (1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 93144933) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is (1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID93144933
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name(1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](CNC(=O)Nc1ccc(C)cc1)N(C(=O)NC(C)(C)C)CC2
InChIInChI=1S/C25H34N4O4/c1-16-7-9-18(10-8-16)27-23(30)26-15-20-19-14-22(33-6)21(32-5)13-17(19)11-12-29(20)24(31)28-25(2,3)4/h7-10,13-14,20H,11-12,15H2,1-6H3,(H,28,31)(H2,26,27,30)/t20-/m1/s1
InChIKeySNEMHZQKFLZAAA-HXUWFJFHSA-N
XLogP4.24
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148392
(1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144949
(1R)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144950
(1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93151463
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148092
1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
CID 93151448
(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148096
1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
CID 42825739
N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71956206
N-ethyl-6,7-dimethoxy-1-[(propylcarbamoylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71956443
6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42825754
(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148378

Frequently Asked Questions

What is the IUPAC name of (1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 93144933) is (1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@@H](CNC(=O)Nc1ccc(C)cc1)N(C(=O)NC(C)(C)C)CC2.
What is the InChIKey of (1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SNEMHZQKFLZAAA-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-16-7-9-18(10-8-16)27-23(30)26-15-20-19-14-22(33-6)21(32-5)13-17(19)11-12-29(20)24(31)28-25(2,3)4/h7-10,13-14,20H,11-12,15H2,1-6H3,(H,28,31)(H2,26,27,30)/t20-/m1/s1.
What are the key properties of (1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 93144933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).