(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C47H41N3O7 — CID 6729557

IUPAC(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccccc2OCCO)[C@@]12C(=O)Nc1ccc(C#Cc3ccc(OC)cc3)cc12
InChIInChI=1S/C47H41N3O7/c1-3-26-48-44(52)39-41-45(53)57-42(33-14-8-5-9-15-33)40(32-12-6-4-7-13-32)50(41)43(35-16-10-11-17-38(35)56-28-27-51)47(39)36-29-31(22-25-37(36)49-46(47)54)19-18-30-20-23-34(55-2)24-21-30/h3-17,20-25,29,39-43,51H,1,26-28H2,2H3,(H,48,52)(H,49,54)/t39-,40-,41-,42+,43+,47-/m0/s1
InChIKeyIFLOTBCIWULJHG-KPZMLMJYSA-N
MW759.86 g/mol
LogP6.04
Rot. Bonds10

About (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 6729557) has the molecular formula C47H41N3O7 and a molecular weight of 759.86 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

Molecular Properties

Compound Name(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
PubChem CID6729557
Molecular FormulaC47H41N3O7
Molecular Weight759.86 g/mol
Exact Mass759.29
IUPAC Name(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccccc2OCCO)[C@@]12C(=O)Nc1ccc(C#Cc3ccc(OC)cc3)cc12
InChIInChI=1S/C47H41N3O7/c1-3-26-48-44(52)39-41-45(53)57-42(33-14-8-5-9-15-33)40(32-12-6-4-7-13-32)50(41)43(35-16-10-11-17-38(35)56-28-27-51)47(39)36-29-31(22-25-37(36)49-46(47)54)19-18-30-20-23-34(55-2)24-21-30/h3-17,20-25,29,39-43,51H,1,26-28H2,2H3,(H,48,52)(H,49,54)/t39-,40-,41-,42+,43+,47-/m0/s1
InChIKeyIFLOTBCIWULJHG-KPZMLMJYSA-N
XLogP6.04
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.86
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 6729557) is (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.
What is the SMILES notation for (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The canonical SMILES for (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccccc2OCCO)[C@@]12C(=O)Nc1ccc(C#Cc3ccc(OC)cc3)cc12.
What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The InChIKey is IFLOTBCIWULJHG-KPZMLMJYSA-N. The full InChI is InChI=1S/C47H41N3O7/c1-3-26-48-44(52)39-41-45(53)57-42(33-14-8-5-9-15-33)40(32-12-6-4-7-13-32)50(41)43(35-16-10-11-17-38(35)56-28-27-51)47(39)36-29-31(22-25-37(36)49-46(47)54)19-18-30-20-23-34(55-2)24-21-30/h3-17,20-25,29,39-43,51H,1,26-28H2,2H3,(H,48,52)(H,49,54)/t39-,40-,41-,42+,43+,47-/m0/s1.
What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 759.86 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 6729557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).