(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(2-phenylacetyl)-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide

C39H39ClN6O7 — CID 143899824

IUPAC(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(2-phenylacetyl)-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COC4(CCOC(NC(=O)N5CCOCC5)C4)N3C(=O)Cc3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C39H39ClN6O7/c1-44-24-28(36(43-44)31-22-29(40)11-14-33(31)47)10-7-26-8-12-30(13-9-26)41-37(49)32-25-53-39(46(32)35(48)21-27-5-3-2-4-6-27)15-18-52-34(23-39)42-38(50)45-16-19-51-20-17-45/h2-6,8-9,11-14,22,24,32,34,47H,15-21,23,25H2,1H3,(H,41,49)(H,42,50)/t32-,34?,39?/m0/s1
InChIKeySUMFHZUOXPFUBY-QHNSAAOOSA-N
MW739.23 g/mol
LogP4.13
Rot. Bonds6

About (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(2-phenylacetyl)-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(2-phenylacetyl)-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 143899824) has the molecular formula C39H39ClN6O7 and a molecular weight of 739.23 g/mol. Its IUPAC name is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(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-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(2-phenylacetyl)-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
PubChem CID143899824
Molecular FormulaC39H39ClN6O7
Molecular Weight739.23 g/mol
Exact Mass738.26
IUPAC Name(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(2-phenylacetyl)-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COC4(CCOC(NC(=O)N5CCOCC5)C4)N3C(=O)Cc3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C39H39ClN6O7/c1-44-24-28(36(43-44)31-22-29(40)11-14-33(31)47)10-7-26-8-12-30(13-9-26)41-37(49)32-25-53-39(46(32)35(48)21-27-5-3-2-4-6-27)15-18-52-34(23-39)42-38(50)45-16-19-51-20-17-45/h2-6,8-9,11-14,22,24,32,34,47H,15-21,23,25H2,1H3,(H,41,49)(H,42,50)/t32-,34?,39?/m0/s1
InChIKeySUMFHZUOXPFUBY-QHNSAAOOSA-N
XLogP4.13
TPSA147.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.23
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(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-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(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-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(2-phenylacetyl)-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide (CID 143899824) is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(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-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(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-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(2-phenylacetyl)-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide is Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COC4(CCOC(NC(=O)N5CCOCC5)C4)N3C(=O)Cc3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.
What is the InChIKey of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(2-phenylacetyl)-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is SUMFHZUOXPFUBY-QHNSAAOOSA-N. The full InChI is InChI=1S/C39H39ClN6O7/c1-44-24-28(36(43-44)31-22-29(40)11-14-33(31)47)10-7-26-8-12-30(13-9-26)41-37(49)32-25-53-39(46(32)35(48)21-27-5-3-2-4-6-27)15-18-52-34(23-39)42-38(50)45-16-19-51-20-17-45/h2-6,8-9,11-14,22,24,32,34,47H,15-21,23,25H2,1H3,(H,41,49)(H,42,50)/t32-,34?,39?/m0/s1.
What are the key properties of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(2-phenylacetyl)-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(2-phenylacetyl)-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 739.23 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 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-methylpyrazol-4-yl]ethynyl]phenyl]-7-(morpholine-4-carbonylamino)-4-(2-phenylacetyl)-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 143899824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).