5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide

C40H41ClN6O4 — CID 112500301

IUPAC5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C3CC3)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C40H41ClN6O4/c1-26-36(40(50)47(31-10-12-34(48)13-11-31)33-22-42-46(25-33)30-8-9-30)21-38(43(26)2)37-20-29(41)7-14-35(37)39(49)45-23-28-6-4-3-5-27(28)19-32(45)24-44-15-17-51-18-16-44/h3-7,10-14,20-22,25,30,32,48H,8-9,15-19,23-24H2,1-2H3/t32-/m0/s1
InChIKeyJXNJKJDKGGSXSV-YTTGMZPUSA-N
MW705.26 g/mol
LogP6.77
Rot. Bonds8

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

5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 112500301) has the molecular formula C40H41ClN6O4 and a molecular weight of 705.26 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
PubChem CID112500301
Molecular FormulaC40H41ClN6O4
Molecular Weight705.26 g/mol
Exact Mass704.29
IUPAC Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C3CC3)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C40H41ClN6O4/c1-26-36(40(50)47(31-10-12-34(48)13-11-31)33-22-42-46(25-33)30-8-9-30)21-38(43(26)2)37-20-29(41)7-14-35(37)39(49)45-23-28-6-4-3-5-27(28)19-32(45)24-44-15-17-51-18-16-44/h3-7,10-14,20-22,25,30,32,48H,8-9,15-19,23-24H2,1-2H3/t32-/m0/s1
InChIKeyJXNJKJDKGGSXSV-YTTGMZPUSA-N
XLogP6.77
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.26
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (CID 112500301) is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C3CC3)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.
What is the InChIKey of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is JXNJKJDKGGSXSV-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H41ClN6O4/c1-26-36(40(50)47(31-10-12-34(48)13-11-31)33-22-42-46(25-33)30-8-9-30)21-38(43(26)2)37-20-29(41)7-14-35(37)39(49)45-23-28-6-4-3-5-27(28)19-32(45)24-44-15-17-51-18-16-44/h3-7,10-14,20-22,25,30,32,48H,8-9,15-19,23-24H2,1-2H3/t32-/m0/s1.
What are the key properties of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 705.26 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1-cyclopropylpyrazol-4-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 112500301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).