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

C38H38ClFN6O4 — CID 138692118

IUPAC2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide
SMILESCC1=C(C(=O)N(c2ccc(O)cc2)c2cnc(F)cn2)CC(c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)N1C
InChIInChI=1S/C38H38ClFN6O4/c1-24-32(38(49)46(28-8-10-30(47)11-9-28)36-21-41-35(40)20-42-36)19-34(43(24)2)33-18-27(39)7-12-31(33)37(48)45-22-26-6-4-3-5-25(26)17-29(45)23-44-13-15-50-16-14-44/h3-12,18,20-21,29,34,47H,13-17,19,22-23H2,1-2H3/t29-,34?/m0/s1
InChIKeyCXKMVBXTORNOAB-MIXNXMPVSA-N
MW697.21 g/mol
LogP5.89
Rot. Bonds7

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

2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide (PubChem CID 138692118) has the molecular formula C38H38ClFN6O4 and a molecular weight of 697.21 g/mol. Its IUPAC name is 2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide.

Molecular Properties

Compound Name2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide
PubChem CID138692118
Molecular FormulaC38H38ClFN6O4
Molecular Weight697.21 g/mol
Exact Mass696.26
IUPAC Name2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide
SMILESCC1=C(C(=O)N(c2ccc(O)cc2)c2cnc(F)cn2)CC(c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)N1C
InChIInChI=1S/C38H38ClFN6O4/c1-24-32(38(49)46(28-8-10-30(47)11-9-28)36-21-41-35(40)20-42-36)19-34(43(24)2)33-18-27(39)7-12-31(33)37(48)45-22-26-6-4-3-5-25(26)17-29(45)23-44-13-15-50-16-14-44/h3-12,18,20-21,29,34,47H,13-17,19,22-23H2,1-2H3/t29-,34?/m0/s1
InChIKeyCXKMVBXTORNOAB-MIXNXMPVSA-N
XLogP5.89
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.21
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide?
The IUPAC name of 2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide (CID 138692118) is 2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide.
What is the SMILES notation for 2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide?
The canonical SMILES for 2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide is CC1=C(C(=O)N(c2ccc(O)cc2)c2cnc(F)cn2)CC(c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)N1C.
What is the InChIKey of 2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide?
The InChIKey is CXKMVBXTORNOAB-MIXNXMPVSA-N. The full InChI is InChI=1S/C38H38ClFN6O4/c1-24-32(38(49)46(28-8-10-30(47)11-9-28)36-21-41-35(40)20-42-36)19-34(43(24)2)33-18-27(39)7-12-31(33)37(48)45-22-26-6-4-3-5-25(26)17-29(45)23-44-13-15-50-16-14-44/h3-12,18,20-21,29,34,47H,13-17,19,22-23H2,1-2H3/t29-,34?/m0/s1.
What are the key properties of 2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide?
2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide has a molecular weight of 697.21 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-fluoropyrazin-2-yl)-N-(4-hydroxyphenyl)-1,5-dimethyl-2,3-dihydropyrrole-4-carboxamide is sourced from PubChem (CID 138692118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).