(3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C44H45N5O6 — CID 23958298

About (3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23958298) has the molecular formula C44H45N5O6 and a molecular weight of 739.87 g/mol. Its IUPAC name is (3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23958298
• Molecular Formula: C44H45N5O6
• Molecular Weight: 739.87 g/mol
• Exact Mass: 739.34
• IUPAC Name: (3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)[C@@H](C(C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3C(=O)COc4ccccc43)ccc21
• InChI: InChI=1S/C44H45N5O6/c1-6-23-48-35-21-18-31(49-36-14-10-11-15-37(36)54-27-39(49)50)25-33(35)44(42(48)52)28(2)40(43(3,4)30-16-19-32(53-5)20-17-30)38(55-44)22-24-47-26-34(45-46-47)41(51)29-12-8-7-9-13-29/h6-21,25-26,28,38,40-41,51H,1,22-24,27H2,2-5H3/t28-,38+,40-,41+,44+/m0/s1
• InChIKey: YWLYNLVUBSGRPV-CTQTYXAMSA-N
• XLogP: 6.87
• TPSA: 119.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.87
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23958298) is (3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@]2(O[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)[C@@H](C(C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3C(=O)COc4ccccc43)ccc21.

What is the InChIKey of (3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is YWLYNLVUBSGRPV-CTQTYXAMSA-N. The full InChI is InChI=1S/C44H45N5O6/c1-6-23-48-35-21-18-31(49-36-14-10-11-15-37(36)54-27-39(49)50)25-33(35)44(42(48)52)28(2)40(43(3,4)30-16-19-32(53-5)20-17-30)38(55-44)22-24-47-26-34(45-46-47)41(51)29-12-8-7-9-13-29/h6-21,25-26,28,38,40-41,51H,1,22-24,27H2,2-5H3/t28-,38+,40-,41+,44+/m0/s1.

What are the key properties of (3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

(3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 739.87 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,4'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23958298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).