[2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C46H52N6O5 — CID 140830837

IUPAC[2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccccc2N(C)CCN(C)C)CC3)n1C
InChIInChI=1S/C46H52N6O5/c1-30-24-32-12-8-9-13-34(32)29-52(30)45(55)40-26-35-28-51(46(56)57-43-15-11-10-14-41(43)48(5)23-22-47(3)4)21-20-33(35)25-39(40)42-27-38(31(2)49(42)6)44(54)50(7)36-16-18-37(53)19-17-36/h8-19,25-27,30,53H,20-24,28-29H2,1-7H3/t30-/m1/s1
InChIKeyWMGBVFQFVOIZHA-SSEXGKCCSA-N
MW768.96 g/mol
LogP7.12
Rot. Bonds9

About [2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

[2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 140830837) has the molecular formula C46H52N6O5 and a molecular weight of 768.96 g/mol. Its IUPAC name is [2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID140830837
Molecular FormulaC46H52N6O5
Molecular Weight768.96 g/mol
Exact Mass768.40
IUPAC Name[2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccccc2N(C)CCN(C)C)CC3)n1C
InChIInChI=1S/C46H52N6O5/c1-30-24-32-12-8-9-13-34(32)29-52(30)45(55)40-26-35-28-51(46(56)57-43-15-11-10-14-41(43)48(5)23-22-47(3)4)21-20-33(35)25-39(40)42-27-38(31(2)49(42)6)44(54)50(7)36-16-18-37(53)19-17-36/h8-19,25-27,30,53H,20-24,28-29H2,1-7H3/t30-/m1/s1
InChIKeyWMGBVFQFVOIZHA-SSEXGKCCSA-N
XLogP7.12
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 140830837) is [2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Oc2ccccc2N(C)CCN(C)C)CC3)n1C.
What is the InChIKey of [2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WMGBVFQFVOIZHA-SSEXGKCCSA-N. The full InChI is InChI=1S/C46H52N6O5/c1-30-24-32-12-8-9-13-34(32)29-52(30)45(55)40-26-35-28-51(46(56)57-43-15-11-10-14-41(43)48(5)23-22-47(3)4)21-20-33(35)25-39(40)42-27-38(31(2)49(42)6)44(54)50(7)36-16-18-37(53)19-17-36/h8-19,25-27,30,53H,20-24,28-29H2,1-7H3/t30-/m1/s1.
What are the key properties of [2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 768.96 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)ethyl-methylamino]phenyl] 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 140830837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).