(1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H36N4O5 — CID 93151463

IUPAC(1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C26H36N4O5/c1-7-35-19-10-8-18(9-11-19)28-25(32)30-13-12-17-14-22(33-5)23(34-6)15-20(17)21(30)16-27-24(31)29-26(2,3)4/h8-11,14-15,21H,7,12-13,16H2,1-6H3,(H,28,32)(H2,27,29,31)/t21-/m0/s1
InChIKeyPJRGTFSFKDBGAK-NRFANRHFSA-N
MW484.60 g/mol
LogP4.33
Rot. Bonds7

About (1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 93151463) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is (1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID93151463
Molecular FormulaC26H36N4O5
Molecular Weight484.60 g/mol
Exact Mass484.27
IUPAC Name(1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C26H36N4O5/c1-7-35-19-10-8-18(9-11-19)28-25(32)30-13-12-17-14-22(33-5)23(34-6)15-20(17)21(30)16-27-24(31)29-26(2,3)4/h8-11,14-15,21H,7,12-13,16H2,1-6H3,(H,28,32)(H2,27,29,31)/t21-/m0/s1
InChIKeyPJRGTFSFKDBGAK-NRFANRHFSA-N
XLogP4.33
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144933
N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5070807
(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
N-ethyl-6,7-dimethoxy-1-[(propylcarbamoylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71956443
N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71956206
(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148378
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148092
1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea
CID 46144145
2-[2-(4-ethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435265
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 93151463) is (1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCOc1ccc(NC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=O)NC(C)(C)C)cc1.
What is the InChIKey of (1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PJRGTFSFKDBGAK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-7-35-19-10-8-18(9-11-19)28-25(32)30-13-12-17-14-22(33-5)23(34-6)15-20(17)21(30)16-27-24(31)29-26(2,3)4/h8-11,14-15,21H,7,12-13,16H2,1-6H3,(H,28,32)(H2,27,29,31)/t21-/m0/s1.
What are the key properties of (1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 93151463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).