(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide

C41H38ClN7O7 — CID 143899800

IUPAC(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESN#CCCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COC4(CCOCC4)N3C(=O)/C(=N/C(=O)N3CCOCC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C41H38ClN7O7/c42-31-11-14-35(50)33(25-31)36-30(26-48(46-36)18-4-17-43)10-7-28-8-12-32(13-9-28)44-38(51)34-27-56-41(15-21-54-22-16-41)49(34)39(52)37(29-5-2-1-3-6-29)45-40(53)47-19-23-55-24-20-47/h1-3,5-6,8-9,11-14,25-26,34,50H,4,15-16,18-24,27H2,(H,44,51)/b45-37+/t34-/m0/s1
InChIKeyLOFWJQJAIWLQAI-ROLLQVJUSA-N
MW776.25 g/mol
LogP4.84
Rot. Bonds7

About (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 143899800) has the molecular formula C41H38ClN7O7 and a molecular weight of 776.25 g/mol. Its IUPAC name is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
PubChem CID143899800
Molecular FormulaC41H38ClN7O7
Molecular Weight776.25 g/mol
Exact Mass775.25
IUPAC Name(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESN#CCCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COC4(CCOCC4)N3C(=O)/C(=N/C(=O)N3CCOCC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C41H38ClN7O7/c42-31-11-14-35(50)33(25-31)36-30(26-48(46-36)18-4-17-43)10-7-28-8-12-32(13-9-28)44-38(51)34-27-56-41(15-21-54-22-16-41)49(34)39(52)37(29-5-2-1-3-6-29)45-40(53)47-19-23-55-24-20-47/h1-3,5-6,8-9,11-14,25-26,34,50H,4,15-16,18-24,27H2,(H,44,51)/b45-37+/t34-/m0/s1
InChIKeyLOFWJQJAIWLQAI-ROLLQVJUSA-N
XLogP4.84
TPSA171.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.25
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-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-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide (CID 143899800) is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide is N#CCCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COC4(CCOCC4)N3C(=O)/C(=N/C(=O)N3CCOCC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.
What is the InChIKey of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is LOFWJQJAIWLQAI-ROLLQVJUSA-N. The full InChI is InChI=1S/C41H38ClN7O7/c42-31-11-14-35(50)33(25-31)36-30(26-48(46-36)18-4-17-43)10-7-28-8-12-32(13-9-28)44-38(51)34-27-56-41(15-21-54-22-16-41)49(34)39(52)37(29-5-2-1-3-6-29)45-40(53)47-19-23-55-24-20-47/h1-3,5-6,8-9,11-14,25-26,34,50H,4,15-16,18-24,27H2,(H,44,51)/b45-37+/t34-/m0/s1.
What are the key properties of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 776.25 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]-4-[(2E)-2-(morpholine-4-carbonylimino)-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 143899800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).