6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride

C48H52ClN5O6 — CID 121454082

IUPAC6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride
SMILESCc1ccc(C2c3cc(C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)c(-c4cc(C(=O)N(C)c5ccc(O)cc5)c5n4CCCC5)cc3CCN2C(=O)O)cc1.Cl
InChIInChI=1S/C48H51N5O6.ClH/c1-31-10-12-32(13-11-31)45-39-27-41(47(56)53-29-35-8-4-3-7-33(35)25-37(53)30-50-21-23-59-24-22-50)40(26-34(39)18-20-52(45)48(57)58)44-28-42(43-9-5-6-19-51(43)44)46(55)49(2)36-14-16-38(54)17-15-36;/h3-4,7-8,10-17,26-28,37,45,54H,5-6,9,18-25,29-30H2,1-2H3,(H,57,58);1H/t37-,45?;/m0./s1
InChIKeyGXVALQVDYAEMJG-KJPVLFHJSA-N
MW830.43 g/mol
LogP7.73
Rot. Bonds7

About 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride

6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride (PubChem CID 121454082) has the molecular formula C48H52ClN5O6 and a molecular weight of 830.43 g/mol. Its IUPAC name is 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride
PubChem CID121454082
Molecular FormulaC48H52ClN5O6
Molecular Weight830.43 g/mol
Exact Mass829.36
IUPAC Name6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride
SMILESCc1ccc(C2c3cc(C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)c(-c4cc(C(=O)N(C)c5ccc(O)cc5)c5n4CCCC5)cc3CCN2C(=O)O)cc1.Cl
InChIInChI=1S/C48H51N5O6.ClH/c1-31-10-12-32(13-11-31)45-39-27-41(47(56)53-29-35-8-4-3-7-33(35)25-37(53)30-50-21-23-59-24-22-50)40(26-34(39)18-20-52(45)48(57)58)44-28-42(43-9-5-6-19-51(43)44)46(55)49(2)36-14-16-38(54)17-15-36;/h3-4,7-8,10-17,26-28,37,45,54H,5-6,9,18-25,29-30H2,1-2H3,(H,57,58);1H/t37-,45?;/m0./s1
InChIKeyGXVALQVDYAEMJG-KJPVLFHJSA-N
XLogP7.73
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.43
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

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
N-(4-hydroxyphenyl)-N-methyl-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;dihydrochloride
CID 121453712
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
N-(4-hydroxyphenyl)-N-(4-methylphenyl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 71696477
(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
N-(4-hydroxyphenyl)-N-[(3-methylphenyl)methyl]-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 165155907
N-[3-fluoro-2-(4-methylphenyl)phenyl]-N-(4-hydroxyphenyl)-3-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 129161096
N-(4-hydroxyphenyl)-3-[2-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 121409717
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
6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-5-methyl-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175232599
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 121409694

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride?
The IUPAC name of 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride (CID 121454082) is 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride?
The canonical SMILES for 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride is Cc1ccc(C2c3cc(C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)c(-c4cc(C(=O)N(C)c5ccc(O)cc5)c5n4CCCC5)cc3CCN2C(=O)O)cc1.Cl.
What is the InChIKey of 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride?
The InChIKey is GXVALQVDYAEMJG-KJPVLFHJSA-N. The full InChI is InChI=1S/C48H51N5O6.ClH/c1-31-10-12-32(13-11-31)45-39-27-41(47(56)53-29-35-8-4-3-7-33(35)25-37(53)30-50-21-23-59-24-22-50)40(26-34(39)18-20-52(45)48(57)58)44-28-42(43-9-5-6-19-51(43)44)46(55)49(2)36-14-16-38(54)17-15-36;/h3-4,7-8,10-17,26-28,37,45,54H,5-6,9,18-25,29-30H2,1-2H3,(H,57,58);1H/t37-,45?;/m0./s1.
What are the key properties of 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride?
6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride has a molecular weight of 830.43 g/mol, XLogP of 7.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-1-(4-methylphenyl)-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 121454082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).