(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide

C39H44ClN7O6 — CID 135956052

IUPAC(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide
SMILESCN(C)CCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)NOC(C)(C)C)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C39H44ClN7O6/c1-39(2,3)53-44-38(51)42-35(27-9-7-6-8-10-27)37(50)47-21-22-52-25-32(47)36(49)41-30-16-12-26(13-17-30)11-14-28-24-46(20-19-45(4)5)43-34(28)31-23-29(40)15-18-33(31)48/h6-10,12-13,15-18,23-24,32,35,48H,19-22,25H2,1-5H3,(H,41,49)(H2,42,44,51)/t32-,35+/m0/s1
InChIKeyLOXBDDALNOVSNC-HJIQQCSTSA-N
MW742.28 g/mol
LogP4.81
Rot. Bonds10

About (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide

(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide (PubChem CID 135956052) has the molecular formula C39H44ClN7O6 and a molecular weight of 742.28 g/mol. Its IUPAC name is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide
PubChem CID135956052
Molecular FormulaC39H44ClN7O6
Molecular Weight742.28 g/mol
Exact Mass741.30
IUPAC Name(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide
SMILESCN(C)CCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)NOC(C)(C)C)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C39H44ClN7O6/c1-39(2,3)53-44-38(51)42-35(27-9-7-6-8-10-27)37(50)47-21-22-52-25-32(47)36(49)41-30-16-12-26(13-17-30)11-14-28-24-46(20-19-45(4)5)43-34(28)31-23-29(40)15-18-33(31)48/h6-10,12-13,15-18,23-24,32,35,48H,19-22,25H2,1-5H3,(H,41,49)(H2,42,44,51)/t32-,35+/m0/s1
InChIKeyLOXBDDALNOVSNC-HJIQQCSTSA-N
XLogP4.81
TPSA150.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.28
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide (CID 135956052) is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide is CN(C)CCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)NOC(C)(C)C)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.
What is the InChIKey of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide?
The InChIKey is LOXBDDALNOVSNC-HJIQQCSTSA-N. The full InChI is InChI=1S/C39H44ClN7O6/c1-39(2,3)53-44-38(51)42-35(27-9-7-6-8-10-27)37(50)47-21-22-52-25-32(47)36(49)41-30-16-12-26(13-17-30)11-14-28-24-46(20-19-45(4)5)43-34(28)31-23-29(40)15-18-33(31)48/h6-10,12-13,15-18,23-24,32,35,48H,19-22,25H2,1-5H3,(H,41,49)(H2,42,44,51)/t32-,35+/m0/s1.
What are the key properties of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide?
(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide has a molecular weight of 742.28 g/mol, XLogP of 4.81, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbamoylamino]-2-phenylacetyl]morpholine-3-carboxamide is sourced from PubChem (CID 135956052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).