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

C42H43FN4O5 — CID 112500228

IUPAC5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1CCCO
InChIInChI=1S/C42H43FN4O5/c1-29-38(42(51)47(33-10-3-2-4-11-33)34-13-15-36(49)16-14-34)26-40(45(29)18-7-21-48)39-25-32(43)12-17-37(39)41(50)46-27-31-9-6-5-8-30(31)24-35(46)28-44-19-22-52-23-20-44/h2-6,8-17,25-26,35,48-49H,7,18-24,27-28H2,1H3/t35-/m0/s1
InChIKeyKJRLVJYITBLJPQ-DHUJRADRSA-N
MW702.83 g/mol
LogP6.57
Rot. Bonds10

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

5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-3-carboxamide (PubChem CID 112500228) 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)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-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)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-3-carboxamide
PubChem CID112500228
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)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1CCCO
InChIInChI=1S/C42H43FN4O5/c1-29-38(42(51)47(33-10-3-2-4-11-33)34-13-15-36(49)16-14-34)26-40(45(29)18-7-21-48)39-25-32(43)12-17-37(39)41(50)46-27-31-9-6-5-8-30(31)24-35(46)28-44-19-22-52-23-20-44/h2-6,8-17,25-26,35,48-49H,7,18-24,27-28H2,1H3/t35-/m0/s1
InChIKeyKJRLVJYITBLJPQ-DHUJRADRSA-N
XLogP6.57
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-3-carboxamide with MolForge

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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)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-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)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-3-carboxamide (CID 112500228) is 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-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)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-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)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1CCCO.
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)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-3-carboxamide?
The InChIKey is KJRLVJYITBLJPQ-DHUJRADRSA-N. The full InChI is InChI=1S/C42H43FN4O5/c1-29-38(42(51)47(33-10-3-2-4-11-33)34-13-15-36(49)16-14-34)26-40(45(29)18-7-21-48)39-25-32(43)12-17-37(39)41(50)46-27-31-9-6-5-8-30(31)24-35(46)28-44-19-22-52-23-20-44/h2-6,8-17,25-26,35,48-49H,7,18-24,27-28H2,1H3/t35-/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)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-3-carboxamide?
5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 702.83 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 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)-1-(3-hydroxypropyl)-2-methyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 112500228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).