5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide

C43H45FN6O5 — CID 112500307

IUPAC5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnc4c(c3)CCN4C)c(C)n2C)cc1F
InChIInChI=1S/C43H45FN6O5/c1-27-35(43(53)50(31-9-11-34(51)12-10-31)32-20-29-13-14-46(2)41(29)45-24-32)22-39(47(27)3)36-21-38(44)40(54-4)23-37(36)42(52)49-25-30-8-6-5-7-28(30)19-33(49)26-48-15-17-55-18-16-48/h5-12,20-24,33,51H,13-19,25-26H2,1-4H3/t33-/m0/s1
InChIKeyWZERHGQRHUKXJL-XIFFEERXSA-N
MW744.87 g/mol
LogP6.12
Rot. Bonds8

About 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide

5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide (PubChem CID 112500307) has the molecular formula C43H45FN6O5 and a molecular weight of 744.87 g/mol. Its IUPAC name is 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
PubChem CID112500307
Molecular FormulaC43H45FN6O5
Molecular Weight744.87 g/mol
Exact Mass744.34
IUPAC Name5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnc4c(c3)CCN4C)c(C)n2C)cc1F
InChIInChI=1S/C43H45FN6O5/c1-27-35(43(53)50(31-9-11-34(51)12-10-31)32-20-29-13-14-46(2)41(29)45-24-32)22-39(47(27)3)36-21-38(44)40(54-4)23-37(36)42(52)49-25-30-8-6-5-7-28(30)19-33(49)26-48-15-17-55-18-16-48/h5-12,20-24,33,51H,13-19,25-26H2,1-4H3/t33-/m0/s1
InChIKeyWZERHGQRHUKXJL-XIFFEERXSA-N
XLogP6.12
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.87
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The IUPAC name of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide (CID 112500307) is 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide is COc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnc4c(c3)CCN4C)c(C)n2C)cc1F.
What is the InChIKey of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The InChIKey is WZERHGQRHUKXJL-XIFFEERXSA-N. The full InChI is InChI=1S/C43H45FN6O5/c1-27-35(43(53)50(31-9-11-34(51)12-10-31)32-20-29-13-14-46(2)41(29)45-24-32)22-39(47(27)3)36-21-38(44)40(54-4)23-37(36)42(52)49-25-30-8-6-5-7-28(30)19-33(49)26-48-15-17-55-18-16-48/h5-12,20-24,33,51H,13-19,25-26H2,1-4H3/t33-/m0/s1.
What are the key properties of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide has a molecular weight of 744.87 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).