(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

C45H47N5O6 — CID 121453234

IUPAC(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
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccccc2O)CC3)n1C
InChIInChI=1S/C45H47N5O6/c1-30-37(43(52)47(3)35-13-5-4-6-14-35)26-40(46(30)2)38-24-32-17-18-49(45(54)56-42-16-10-9-15-41(42)51)27-34(32)25-39(38)44(53)50-28-33-12-8-7-11-31(33)23-36(50)29-48-19-21-55-22-20-48/h4-16,24-26,36,51H,17-23,27-29H2,1-3H3/t36-/m0/s1
InChIKeyHNYOTLBAPNFFQD-BHVANESWSA-N
MW753.90 g/mol
LogP6.44
Rot. Bonds7

About (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

(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 (PubChem CID 121453234) has the molecular formula C45H47N5O6 and a molecular weight of 753.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121453234
Molecular FormulaC45H47N5O6
Molecular Weight753.90 g/mol
Exact Mass753.35
IUPAC Name(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
SMILESCc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccccc2O)CC3)n1C
InChIInChI=1S/C45H47N5O6/c1-30-37(43(52)47(3)35-13-5-4-6-14-35)26-40(46(30)2)38-24-32-17-18-49(45(54)56-42-16-10-9-15-41(42)51)27-34(32)25-39(38)44(53)50-28-33-12-8-7-11-31(33)23-36(50)29-48-19-21-55-22-20-48/h4-16,24-26,36,51H,17-23,27-29H2,1-3H3/t36-/m0/s1
InChIKeyHNYOTLBAPNFFQD-BHVANESWSA-N
XLogP6.44
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.90
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccccc2O)CC3)n1C.
What is the InChIKey of (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?
The InChIKey is HNYOTLBAPNFFQD-BHVANESWSA-N. The full InChI is InChI=1S/C45H47N5O6/c1-30-37(43(52)47(3)35-13-5-4-6-14-35)26-40(46(30)2)38-24-32-17-18-49(45(54)56-42-16-10-9-15-41(42)51)27-34(32)25-39(38)44(53)50-28-33-12-8-7-11-31(33)23-36(50)29-48-19-21-55-22-20-48/h4-16,24-26,36,51H,17-23,27-29H2,1-3H3/t36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 753.90 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121453234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).