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

C38H40N6O4 — CID 112500342

IUPACN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)cc(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C38H40N6O4/c1-26-35(38(47)44(31-22-39-40(2)24-31)29-12-14-32(45)15-13-29)21-36(41(26)3)33-10-6-7-11-34(33)37(46)43-23-28-9-5-4-8-27(28)20-30(43)25-42-16-18-48-19-17-42/h4-15,21-22,24,30,45H,16-20,23,25H2,1-3H3/t30-/m0/s1
InChIKeyALAFUFDMUFZWNY-PMERELPUSA-N
MW644.78 g/mol
LogP5.32
Rot. Bonds7

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

N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide (PubChem CID 112500342) has the molecular formula C38H40N6O4 and a molecular weight of 644.78 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
PubChem CID112500342
Molecular FormulaC38H40N6O4
Molecular Weight644.78 g/mol
Exact Mass644.31
IUPAC NameN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)cc(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C38H40N6O4/c1-26-35(38(47)44(31-22-39-40(2)24-31)29-12-14-32(45)15-13-29)21-36(41(26)3)33-10-6-7-11-34(33)37(46)43-23-28-9-5-4-8-27(28)20-30(43)25-42-16-18-48-19-17-42/h4-15,21-22,24,30,45H,16-20,23,25H2,1-3H3/t30-/m0/s1
InChIKeyALAFUFDMUFZWNY-PMERELPUSA-N
XLogP5.32
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide (CID 112500342) is N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C)c2)cc(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.
What is the InChIKey of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
The InChIKey is ALAFUFDMUFZWNY-PMERELPUSA-N. The full InChI is InChI=1S/C38H40N6O4/c1-26-35(38(47)44(31-22-39-40(2)24-31)29-12-14-32(45)15-13-29)21-36(41(26)3)33-10-6-7-11-34(33)37(46)43-23-28-9-5-4-8-27(28)20-30(43)25-42-16-18-48-19-17-42/h4-15,21-22,24,30,45H,16-20,23,25H2,1-3H3/t30-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide has a molecular weight of 644.78 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 112500342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).