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

C40H41ClN6O6 — CID 135857301

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

(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 135857301) has the molecular formula C40H41ClN6O6 and a molecular weight of 737.26 g/mol. Its IUPAC name is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-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]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 135857301
• Molecular Formula: C40H41ClN6O6
• Molecular Weight: 737.26 g/mol
• Exact Mass: 736.28
• IUPAC Name: (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
• SMILES: Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COC4(CCCCC4)N3C(=O)[C@H](NC(=O)N3CCOCC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
• InChI: InChI=1S/C40H41ClN6O6/c1-45-25-29(35(44-45)32-24-30(41)14-17-34(32)48)13-10-27-11-15-31(16-12-27)42-37(49)33-26-53-40(18-6-3-7-19-40)47(33)38(50)36(28-8-4-2-5-9-28)43-39(51)46-20-22-52-23-21-46/h2,4-5,8-9,11-12,14-17,24-25,33,36,48H,3,6-7,18-23,26H2,1H3,(H,42,49)(H,43,51)/t33-,36+/m0/s1
• InChIKey: DCOIRYFRXHLWQW-MSEJLTFDSA-N
• XLogP: 5.46
• TPSA: 138.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.26
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-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]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (CID 135857301) is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-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]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-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]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COC4(CCCCC4)N3C(=O)[C@H](NC(=O)N3CCOCC3)c3ccccc3)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]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is DCOIRYFRXHLWQW-MSEJLTFDSA-N. The full InChI is InChI=1S/C40H41ClN6O6/c1-45-25-29(35(44-45)32-24-30(41)14-17-34(32)48)13-10-27-11-15-31(16-12-27)42-37(49)33-26-53-40(18-6-3-7-19-40)47(33)38(50)36(28-8-4-2-5-9-28)43-39(51)46-20-22-52-23-21-46/h2,4-5,8-9,11-12,14-17,24-25,33,36,48H,3,6-7,18-23,26H2,1H3,(H,42,49)(H,43,51)/t33-,36+/m0/s1.

What are the key properties of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?

(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 737.26 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]-4-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 135857301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).