5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide

C41H38ClN5O4 — CID 112500323

IUPAC5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cccc(C#N)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C41H38ClN5O4/c1-27-37(41(50)47(32-11-13-35(48)14-12-32)33-9-5-6-28(20-33)24-43)23-39(44(27)2)38-22-31(42)10-15-36(38)40(49)46-25-30-8-4-3-7-29(30)21-34(46)26-45-16-18-51-19-17-45/h3-15,20,22-23,34,48H,16-19,21,25-26H2,1-2H3/t34-/m0/s1
InChIKeyVOGHXGCONPXIKM-UMSFTDKQSA-N
MW700.24 g/mol
LogP7.11
Rot. Bonds7

About 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide

5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 112500323) has the molecular formula C41H38ClN5O4 and a molecular weight of 700.24 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
PubChem CID112500323
Molecular FormulaC41H38ClN5O4
Molecular Weight700.24 g/mol
Exact Mass699.26
IUPAC Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cccc(C#N)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C41H38ClN5O4/c1-27-37(41(50)47(32-11-13-35(48)14-12-32)33-9-5-6-28(20-33)24-43)23-39(44(27)2)38-22-31(42)10-15-36(38)40(49)46-25-30-8-4-3-7-29(30)21-34(46)26-45-16-18-51-19-17-45/h3-15,20,22-23,34,48H,16-19,21,25-26H2,1-2H3/t34-/m0/s1
InChIKeyVOGHXGCONPXIKM-UMSFTDKQSA-N
XLogP7.11
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.24
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (CID 112500323) is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cccc(C#N)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.
What is the InChIKey of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is VOGHXGCONPXIKM-UMSFTDKQSA-N. The full InChI is InChI=1S/C41H38ClN5O4/c1-27-37(41(50)47(32-11-13-35(48)14-12-32)33-9-5-6-28(20-33)24-43)23-39(44(27)2)38-22-31(42)10-15-36(38)40(49)46-25-30-8-4-3-7-29(30)21-34(46)26-45-16-18-51-19-17-45/h3-15,20,22-23,34,48H,16-19,21,25-26H2,1-2H3/t34-/m0/s1.
What are the key properties of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 700.24 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyanophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 112500323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).