N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide

C42H44N6O5 — CID 112500338

IUPACN-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(c3ccc(O)cc3)c3cc(C#N)n(C)c3C)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c1
InChIInChI=1S/C42H44N6O5/c1-27-37(42(51)48(31-10-12-34(49)13-11-31)39-21-32(24-43)44(3)28(39)2)23-40(45(27)4)36-15-14-35(52-5)22-38(36)41(50)47-25-30-9-7-6-8-29(30)20-33(47)26-46-16-18-53-19-17-46/h6-15,21-23,33,49H,16-20,25-26H2,1-5H3/t33-/m0/s1
InChIKeyHIMDTPSTDUWZRB-XIFFEERXSA-N
MW712.85 g/mol
LogP6.11
Rot. Bonds8

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

N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 112500338) has the molecular formula C42H44N6O5 and a molecular weight of 712.85 g/mol. Its IUPAC name is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide
PubChem CID112500338
Molecular FormulaC42H44N6O5
Molecular Weight712.85 g/mol
Exact Mass712.34
IUPAC NameN-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(c3ccc(O)cc3)c3cc(C#N)n(C)c3C)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c1
InChIInChI=1S/C42H44N6O5/c1-27-37(42(51)48(31-10-12-34(49)13-11-31)39-21-32(24-43)44(3)28(39)2)23-40(45(27)4)36-15-14-35(52-5)22-38(36)41(50)47-25-30-9-7-6-8-29(30)20-33(47)26-46-16-18-53-19-17-46/h6-15,21-23,33,49H,16-20,25-26H2,1-5H3/t33-/m0/s1
InChIKeyHIMDTPSTDUWZRB-XIFFEERXSA-N
XLogP6.11
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide (CID 112500338) is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide is COc1ccc(-c2cc(C(=O)N(c3ccc(O)cc3)c3cc(C#N)n(C)c3C)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c1.
What is the InChIKey of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is HIMDTPSTDUWZRB-XIFFEERXSA-N. The full InChI is InChI=1S/C42H44N6O5/c1-27-37(42(51)48(31-10-12-34(49)13-11-31)39-21-32(24-43)44(3)28(39)2)23-40(45(27)4)36-15-14-35(52-5)22-38(36)41(50)47-25-30-9-7-6-8-29(30)20-33(47)26-46-16-18-53-19-17-46/h6-15,21-23,33,49H,16-20,25-26H2,1-5H3/t33-/m0/s1.
What are the key properties of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide?
N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 712.85 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-5-[4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 112500338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).