3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride

C46H43Cl2N5O4 — CID 121409798

IUPAC3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1-c1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(ccn3CCN3CCOCC3)c2)c2ccccn12.Cl
InChIInChI=1S/C46H42ClN5O4.ClH/c1-31-26-32-6-2-3-7-34(32)30-51(31)45(54)39-15-9-35(47)28-40(39)44-29-41(43-8-4-5-18-50(43)44)46(55)52(36-10-13-38(53)14-11-36)37-12-16-42-33(27-37)17-19-49(42)21-20-48-22-24-56-25-23-48;/h2-19,27-29,31,53H,20-26,30H2,1H3;1H/t31-;/m1./s1
InChIKeySPUNGMFFWQYKQA-JSSVAETHSA-N
MW800.79 g/mol
LogP9.24
Rot. Bonds8

About 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride

3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride (PubChem CID 121409798) has the molecular formula C46H43Cl2N5O4 and a molecular weight of 800.79 g/mol. Its IUPAC name is 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride
PubChem CID121409798
Molecular FormulaC46H43Cl2N5O4
Molecular Weight800.79 g/mol
Exact Mass799.27
IUPAC Name3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1-c1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(ccn3CCN3CCOCC3)c2)c2ccccn12.Cl
InChIInChI=1S/C46H42ClN5O4.ClH/c1-31-26-32-6-2-3-7-34(32)30-51(31)45(54)39-15-9-35(47)28-40(39)44-29-41(43-8-4-5-18-50(43)44)46(55)52(36-10-13-38(53)14-11-36)37-12-16-42-33(27-37)17-19-49(42)21-20-48-22-24-56-25-23-48;/h2-19,27-29,31,53H,20-26,30H2,1H3;1H/t31-;/m1./s1
InChIKeySPUNGMFFWQYKQA-JSSVAETHSA-N
XLogP9.24
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.79
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride?
The IUPAC name of 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride (CID 121409798) is 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride?
The canonical SMILES for 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride is C[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1-c1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(ccn3CCN3CCOCC3)c2)c2ccccn12.Cl.
What is the InChIKey of 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride?
The InChIKey is SPUNGMFFWQYKQA-JSSVAETHSA-N. The full InChI is InChI=1S/C46H42ClN5O4.ClH/c1-31-26-32-6-2-3-7-34(32)30-51(31)45(54)39-15-9-35(47)28-40(39)44-29-41(43-8-4-5-18-50(43)44)46(55)52(36-10-13-38(53)14-11-36)37-12-16-42-33(27-37)17-19-49(42)21-20-48-22-24-56-25-23-48;/h2-19,27-29,31,53H,20-26,30H2,1H3;1H/t31-;/m1./s1.
What are the key properties of 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride?
3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride has a molecular weight of 800.79 g/mol, XLogP of 9.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]indolizine-1-carboxamide;hydrochloride is sourced from PubChem (CID 121409798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).