(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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

C46H43N3O6 — CID 6729535

IUPAC(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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](c2cccc(OCCO)c2)[C@@]12C(=O)Nc1ccc(C#CC3=CCCCC3)cc12
InChIInChI=1S/C46H43N3O6/c1-2-25-47-43(51)38-40-44(52)55-41(33-17-10-5-11-18-33)39(32-15-8-4-9-16-32)49(40)42(34-19-12-20-35(29-34)54-27-26-50)46(38)36-28-31(23-24-37(36)48-45(46)53)22-21-30-13-6-3-7-14-30/h2,4-5,8-13,15-20,23-24,28-29,38-42,50H,1,3,6-7,14,25-27H2,(H,47,51)(H,48,53)/t38-,39-,40-,41+,42+,46-/m0/s1
InChIKeyUHZQZEAOOCLEBU-DXYLJOCUSA-N
MW733.86 g/mol
LogP6.48
Rot. Bonds9

About (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 6729535) has the molecular formula C46H43N3O6 and a molecular weight of 733.86 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 CID6729535
Molecular FormulaC46H43N3O6
Molecular Weight733.86 g/mol
Exact Mass733.32
IUPAC Name(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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](c2cccc(OCCO)c2)[C@@]12C(=O)Nc1ccc(C#CC3=CCCCC3)cc12
InChIInChI=1S/C46H43N3O6/c1-2-25-47-43(51)38-40-44(52)55-41(33-17-10-5-11-18-33)39(32-15-8-4-9-16-32)49(40)42(34-19-12-20-35(29-34)54-27-26-50)46(38)36-28-31(23-24-37(36)48-45(46)53)22-21-30-13-6-3-7-14-30/h2,4-5,8-13,15-20,23-24,28-29,38-42,50H,1,3,6-7,14,25-27H2,(H,47,51)(H,48,53)/t38-,39-,40-,41+,42+,46-/m0/s1
InChIKeyUHZQZEAOOCLEBU-DXYLJOCUSA-N
XLogP6.48
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.86
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 6729535) is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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](c2cccc(OCCO)c2)[C@@]12C(=O)Nc1ccc(C#CC3=CCCCC3)cc12.
What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 UHZQZEAOOCLEBU-DXYLJOCUSA-N. The full InChI is InChI=1S/C46H43N3O6/c1-2-25-47-43(51)38-40-44(52)55-41(33-17-10-5-11-18-33)39(32-15-8-4-9-16-32)49(40)42(34-19-12-20-35(29-34)54-27-26-50)46(38)36-28-31(23-24-37(36)48-45(46)53)22-21-30-13-6-3-7-14-30/h2,4-5,8-13,15-20,23-24,28-29,38-42,50H,1,3,6-7,14,25-27H2,(H,47,51)(H,48,53)/t38-,39-,40-,41+,42+,46-/m0/s1.
What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 733.86 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-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 6729535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).