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

C28H32N4O5 — CID 93144949

IUPAC(1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1CNC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H32N4O5/c1-18-9-11-20(12-10-18)30-27(33)29-17-23-21-16-26(37-4)25(36-3)15-19(21)13-14-32(23)28(34)31-22-7-5-6-8-24(22)35-2/h5-12,15-16,23H,13-14,17H2,1-4H3,(H,31,34)(H2,29,30,33)/t23-/m1/s1
InChIKeyPNWVQRMJVYWDMM-HSZRJFAPSA-N
MW504.59 g/mol
LogP4.97
Rot. Bonds7

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

(1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 93144949) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is (1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID93144949
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name(1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1CNC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H32N4O5/c1-18-9-11-20(12-10-18)30-27(33)29-17-23-21-16-26(37-4)25(36-3)15-19(21)13-14-32(23)28(34)31-22-7-5-6-8-24(22)35-2/h5-12,15-16,23H,13-14,17H2,1-4H3,(H,31,34)(H2,29,30,33)/t23-/m1/s1
InChIKeyPNWVQRMJVYWDMM-HSZRJFAPSA-N
XLogP4.97
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144950
(1S)-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148392
(1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144933
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148092
(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
1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
CID 93151448
(1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93151382
methyl 2-[(1R)-6,7-diethoxy-2-[(2-methoxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711208
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92541937
(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148378
(1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93151463

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 93144949) is (1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccccc1NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1CNC(=O)Nc1ccc(C)cc1.
What is the InChIKey of (1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PNWVQRMJVYWDMM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-18-9-11-20(12-10-18)30-27(33)29-17-23-21-16-26(37-4)25(36-3)15-19(21)13-14-32(23)28(34)31-22-7-5-6-8-24(22)35-2/h5-12,15-16,23H,13-14,17H2,1-4H3,(H,31,34)(H2,29,30,33)/t23-/m1/s1.
What are the key properties of (1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 93144949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).