N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide

C46H52N6O3 — CID 121453258

IUPACN,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccc(OCc3ccccc3)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCN(C)CC2)CNCC3)n1C
InChIInChI=1S/C46H52N6O3/c1-32-41(45(53)50(4)38-14-16-40(17-15-38)55-31-33-10-6-5-7-11-33)27-44(49(32)3)42-25-35-18-19-47-28-37(35)26-43(42)46(54)52-29-36-13-9-8-12-34(36)24-39(52)30-51-22-20-48(2)21-23-51/h5-17,25-27,39,47H,18-24,28-31H2,1-4H3/t39-/m0/s1
InChIKeyXGVNEXITJGIPQT-KDXMTYKHSA-N
MW736.96 g/mol
LogP6.32
Rot. Bonds9

About N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide

N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide (PubChem CID 121453258) has the molecular formula C46H52N6O3 and a molecular weight of 736.96 g/mol. Its IUPAC name is N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
PubChem CID121453258
Molecular FormulaC46H52N6O3
Molecular Weight736.96 g/mol
Exact Mass736.41
IUPAC NameN,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2ccc(OCc3ccccc3)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCN(C)CC2)CNCC3)n1C
InChIInChI=1S/C46H52N6O3/c1-32-41(45(53)50(4)38-14-16-40(17-15-38)55-31-33-10-6-5-7-11-33)27-44(49(32)3)42-25-35-18-19-47-28-37(35)26-43(42)46(54)52-29-36-13-9-8-12-34(36)24-39(52)30-51-22-20-48(2)21-23-51/h5-17,25-27,39,47H,18-24,28-31H2,1-4H3/t39-/m0/s1
InChIKeyXGVNEXITJGIPQT-KDXMTYKHSA-N
XLogP6.32
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.96
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide with MolForge

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Related Compounds

5-[1,5-dimethyl-4-[methyl-(4-phenylmethoxyphenyl)carbamoyl]pyrrol-2-yl]-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 121453424
6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175232538
N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide
CID 121453713
phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453356
(4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453359
N-butyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
CID 121453322
phenyl 7-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453939
cyclopentyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453250
phenyl 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453468
(2-hydroxyphenyl) 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453234
[2-(dimethylamino)phenyl] 6-[1,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453384
[3-(trifluoromethyl)phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121454050

Frequently Asked Questions

What is the IUPAC name of N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
The IUPAC name of N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide (CID 121453258) is N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
The canonical SMILES for N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2ccc(OCc3ccccc3)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCN(C)CC2)CNCC3)n1C.
What is the InChIKey of N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
The InChIKey is XGVNEXITJGIPQT-KDXMTYKHSA-N. The full InChI is InChI=1S/C46H52N6O3/c1-32-41(45(53)50(4)38-14-16-40(17-15-38)55-31-33-10-6-5-7-11-33)27-44(49(32)3)42-25-35-18-19-47-28-37(35)26-43(42)46(54)52-29-36-13-9-8-12-34(36)24-39(52)30-51-22-20-48(2)21-23-51/h5-17,25-27,39,47H,18-24,28-31H2,1-4H3/t39-/m0/s1.
What are the key properties of N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide has a molecular weight of 736.96 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,2-trimethyl-5-[7-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 121453258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).