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

C40H39ClN4O4 — CID 112500232

IUPAC5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C40H39ClN4O4/c1-27-36(40(48)45(31-10-4-3-5-11-31)32-13-15-34(46)16-14-32)24-38(42(27)2)37-23-30(41)12-17-35(37)39(47)44-25-29-9-7-6-8-28(29)22-33(44)26-43-18-20-49-21-19-43/h3-17,23-24,33,46H,18-22,25-26H2,1-2H3/t33-/m0/s1
InChIKeyFRIPEZOOQJOSBG-XIFFEERXSA-N
MW675.23 g/mol
LogP7.24
Rot. Bonds7

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

5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (PubChem CID 112500232) has the molecular formula C40H39ClN4O4 and a molecular weight of 675.23 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
PubChem CID112500232
Molecular FormulaC40H39ClN4O4
Molecular Weight675.23 g/mol
Exact Mass674.27
IUPAC Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C40H39ClN4O4/c1-27-36(40(48)45(31-10-4-3-5-11-31)32-13-15-34(46)16-14-32)24-38(42(27)2)37-23-30(41)12-17-35(37)39(47)44-25-29-9-7-6-8-28(29)22-33(44)26-43-18-20-49-21-19-43/h3-17,23-24,33,46H,18-22,25-26H2,1-2H3/t33-/m0/s1
InChIKeyFRIPEZOOQJOSBG-XIFFEERXSA-N
XLogP7.24
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.23
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 112500313
US9120791, Example 86
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US9120791, Example 55
CID 89723329
US9120791, Example 20
CID 89723338
US9120791, Example 52
CID 89723341
US9120791, Example 22
CID 91827651
US9108983, Example 1
CID 112500221
US9108983, Example 5
CID 112500223
US9108983, Example 6
CID 112500224
US9108983, Example 7
CID 112500225
US9108983, Example 10
CID 112500227
US9108983, Example 11
CID 112500228

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-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (CID 112500232) is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-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-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)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-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The InChIKey is FRIPEZOOQJOSBG-XIFFEERXSA-N. The full InChI is InChI=1S/C40H39ClN4O4/c1-27-36(40(48)45(31-10-4-3-5-11-31)32-13-15-34(46)16-14-32)24-38(42(27)2)37-23-30(41)12-17-35(37)39(47)44-25-29-9-7-6-8-28(29)22-33(44)26-43-18-20-49-21-19-43/h3-17,23-24,33,46H,18-22,25-26H2,1-2H3/t33-/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-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 675.23 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 112500232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).