N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide

C51H51N5O4 — CID 121453940

IUPACN-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(OCc4ccccc4)cc3)c3n1CCCC3)CN(C(=O)N(C)Cc1ccccc1)C2
InChIInChI=1S/C51H51N5O4/c1-35-26-38-18-10-11-19-39(38)33-56(35)50(58)45-28-41-32-54(51(59)52(2)30-36-14-6-4-7-15-36)31-40(41)27-44(45)48-29-46(47-20-12-13-25-55(47)48)49(57)53(3)42-21-23-43(24-22-42)60-34-37-16-8-5-9-17-37/h4-11,14-19,21-24,27-29,35H,12-13,20,25-26,30-34H2,1-3H3/t35-/m1/s1
InChIKeyHVVJUURBDMZJQS-PGUFJCEWSA-N
MW798.00 g/mol
LogP9.50
Rot. Bonds9

About N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide

N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 121453940) has the molecular formula C51H51N5O4 and a molecular weight of 798.00 g/mol. Its IUPAC name is N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID121453940
Molecular FormulaC51H51N5O4
Molecular Weight798.00 g/mol
Exact Mass797.39
IUPAC NameN-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(OCc4ccccc4)cc3)c3n1CCCC3)CN(C(=O)N(C)Cc1ccccc1)C2
InChIInChI=1S/C51H51N5O4/c1-35-26-38-18-10-11-19-39(38)33-56(35)50(58)45-28-41-32-54(51(59)52(2)30-36-14-6-4-7-15-36)31-40(41)27-44(45)48-29-46(47-20-12-13-25-55(47)48)49(57)53(3)42-21-23-43(24-22-42)60-34-37-16-8-5-9-17-37/h4-11,14-19,21-24,27-29,35H,12-13,20,25-26,30-34H2,1-3H3/t35-/m1/s1
InChIKeyHVVJUURBDMZJQS-PGUFJCEWSA-N
XLogP9.50
TPSA78.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.00
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide with MolForge

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Related Compounds

N-methyl-3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121453806
N-methyl-3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121453562
3-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121453877
N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121454049
disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate
CID 121453872
5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 121453870
3-[2-benzoyl-6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 121453308
N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-propanoyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 142772706
(4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453429
5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
CID 121453209
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
3-[2-benzylsulfonyl-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121453885

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide (CID 121453940) is N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide is C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(OCc4ccccc4)cc3)c3n1CCCC3)CN(C(=O)N(C)Cc1ccccc1)C2.
What is the InChIKey of N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is HVVJUURBDMZJQS-PGUFJCEWSA-N. The full InChI is InChI=1S/C51H51N5O4/c1-35-26-38-18-10-11-19-39(38)33-56(35)50(58)45-28-41-32-54(51(59)52(2)30-36-14-6-4-7-15-36)31-40(41)27-44(45)48-29-46(47-20-12-13-25-55(47)48)49(57)53(3)42-21-23-43(24-22-42)60-34-37-16-8-5-9-17-37/h4-11,14-19,21-24,27-29,35H,12-13,20,25-26,30-34H2,1-3H3/t35-/m1/s1.
What are the key properties of N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide?
N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 798.00 g/mol, XLogP of 9.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-5-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-[1-[methyl-(4-phenylmethoxyphenyl)carbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 121453940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).