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

C43H45ClN4O4 — CID 121409717

IUPACN-(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
SMILESCl.O=C(c1cc(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CCN2CCOCC2)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C43H44N4O4.ClH/c48-36-19-17-34(18-20-36)47(33-12-2-1-3-13-33)43(50)39-29-41(45-22-9-8-16-40(39)45)37-14-6-7-15-38(37)42(49)46-30-32-11-5-4-10-31(32)28-35(46)21-23-44-24-26-51-27-25-44;/h1-7,10-15,17-20,29,35,48H,8-9,16,21-28,30H2;1H/t35-;/m1./s1
InChIKeyNWMPCRDHPMZUAD-RUQJKXHKSA-N
MW717.31 g/mol
LogP7.89
Rot. Bonds8

About 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

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 (PubChem CID 121409717) has the molecular formula C43H45ClN4O4 and a molecular weight of 717.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID121409717
Molecular FormulaC43H45ClN4O4
Molecular Weight717.31 g/mol
Exact Mass716.31
IUPAC NameN-(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
SMILESCl.O=C(c1cc(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CCN2CCOCC2)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C43H44N4O4.ClH/c48-36-19-17-34(18-20-36)47(33-12-2-1-3-13-33)43(50)39-29-41(45-22-9-8-16-40(39)45)37-14-6-7-15-38(37)42(49)46-30-32-11-5-4-10-31(32)28-35(46)21-23-44-24-26-51-27-25-44;/h1-7,10-15,17-20,29,35,48H,8-9,16,21-28,30H2;1H/t35-;/m1./s1
InChIKeyNWMPCRDHPMZUAD-RUQJKXHKSA-N
XLogP7.89
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.31
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C(c1cc(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CCN2CCOCC2)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is NWMPCRDHPMZUAD-RUQJKXHKSA-N. The full InChI is InChI=1S/C43H44N4O4.ClH/c48-36-19-17-34(18-20-36)47(33-12-2-1-3-13-33)43(50)39-29-41(45-22-9-8-16-40(39)45)37-14-6-7-15-38(37)42(49)46-30-32-11-5-4-10-31(32)28-35(46)21-23-44-24-26-51-27-25-44;/h1-7,10-15,17-20,29,35,48H,8-9,16,21-28,30H2;1H/t35-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 717.31 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121409717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).