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

C42H43FN4O5 — CID 168969365

IUPAC5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1ccccc1CN(C(=O)c1cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n(C)c1C)c1ccc(O)cc1
InChIInChI=1S/C42H43FN4O5/c1-28-37(42(50)46(33-13-15-35(48)16-14-33)26-31-10-6-7-11-40(31)51-3)24-39(44(28)2)38-23-32(43)12-17-36(38)41(49)47-25-30-9-5-4-8-29(30)22-34(47)27-45-18-20-52-21-19-45/h4-17,23-24,34,48H,18-22,25-27H2,1-3H3/t34-/m0/s1
InChIKeyJZXFBPFEGWELBK-UMSFTDKQSA-N
MW702.83 g/mol
LogP6.60
Rot. Bonds9

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

5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 168969365) has the molecular formula C42H43FN4O5 and a molecular weight of 702.83 g/mol. Its IUPAC name is 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
PubChem CID168969365
Molecular FormulaC42H43FN4O5
Molecular Weight702.83 g/mol
Exact Mass702.32
IUPAC Name5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1ccccc1CN(C(=O)c1cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n(C)c1C)c1ccc(O)cc1
InChIInChI=1S/C42H43FN4O5/c1-28-37(42(50)46(33-13-15-35(48)16-14-33)26-31-10-6-7-11-40(31)51-3)24-39(44(28)2)38-23-32(43)12-17-36(38)41(49)47-25-30-9-5-4-8-29(30)22-34(47)27-45-18-20-52-21-19-45/h4-17,23-24,34,48H,18-22,25-27H2,1-3H3/t34-/m0/s1
InChIKeyJZXFBPFEGWELBK-UMSFTDKQSA-N
XLogP6.60
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide (CID 168969365) is 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide is COc1ccccc1CN(C(=O)c1cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n(C)c1C)c1ccc(O)cc1.
What is the InChIKey of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is JZXFBPFEGWELBK-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H43FN4O5/c1-28-37(42(50)46(33-13-15-35(48)16-14-33)26-31-10-6-7-11-40(31)51-3)24-39(44(28)2)38-23-32(43)12-17-36(38)41(49)47-25-30-9-5-4-8-29(30)22-34(47)27-45-18-20-52-21-19-45/h4-17,23-24,34,48H,18-22,25-27H2,1-3H3/t34-/m0/s1.
What are the key properties of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 702.83 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 168969365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).