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

C39H42N6O5 — CID 112500238

IUPACN-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)c1
InChIInChI=1S/C39H42N6O5/c1-26-35(39(48)45(31-22-40-41(2)24-31)29-9-11-32(46)12-10-29)21-37(42(26)3)36-20-33(49-4)13-14-34(36)38(47)44-23-28-8-6-5-7-27(28)19-30(44)25-43-15-17-50-18-16-43/h5-14,20-22,24,30,46H,15-19,23,25H2,1-4H3/t30-/m0/s1
InChIKeyAODSKWXOGCIJQV-PMERELPUSA-N
MW674.80 g/mol
LogP5.33
Rot. Bonds8

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

N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide (PubChem CID 112500238) has the molecular formula C39H42N6O5 and a molecular weight of 674.80 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
PubChem CID112500238
Molecular FormulaC39H42N6O5
Molecular Weight674.80 g/mol
Exact Mass674.32
IUPAC NameN-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)c1
InChIInChI=1S/C39H42N6O5/c1-26-35(39(48)45(31-22-40-41(2)24-31)29-9-11-32(46)12-10-29)21-37(42(26)3)36-20-33(49-4)13-14-34(36)38(47)44-23-28-8-6-5-7-27(28)19-30(44)25-43-15-17-50-18-16-43/h5-14,20-22,24,30,46H,15-19,23,25H2,1-4H3/t30-/m0/s1
InChIKeyAODSKWXOGCIJQV-PMERELPUSA-N
XLogP5.33
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide (CID 112500238) is N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide is COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)c1.
What is the InChIKey of N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is AODSKWXOGCIJQV-PMERELPUSA-N. The full InChI is InChI=1S/C39H42N6O5/c1-26-35(39(48)45(31-22-40-41(2)24-31)29-9-11-32(46)12-10-29)21-37(42(26)3)36-20-33(49-4)13-14-34(36)38(47)44-23-28-8-6-5-7-27(28)19-30(44)25-43-15-17-50-18-16-43/h5-14,20-22,24,30,46H,15-19,23,25H2,1-4H3/t30-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 674.80 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).