(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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

C42H39N3O7 — CID 6729051

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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](c2ccc(OCCO)cc2)[C@]12C(=O)Nc1ccc(C#CCCO)cc12
InChIInChI=1S/C42H39N3O7/c1-2-22-43-39(48)34-36-40(49)52-37(29-14-7-4-8-15-29)35(28-12-5-3-6-13-28)45(36)38(30-17-19-31(20-18-30)51-25-24-47)42(34)32-26-27(11-9-10-23-46)16-21-33(32)44-41(42)50/h2-8,12-21,26,34-38,46-47H,1,10,22-25H2,(H,43,48)(H,44,50)/t34-,35-,36-,37+,38+,42-/m1/s1
InChIKeyYIGPUZVNYITJLW-UNEYRYTCSA-N
MW697.79 g/mol
LogP4.36
Rot. Bonds10

About (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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

(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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 6729051) has the molecular formula C42H39N3O7 and a molecular weight of 697.79 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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 CID6729051
Molecular FormulaC42H39N3O7
Molecular Weight697.79 g/mol
Exact Mass697.28
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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](c2ccc(OCCO)cc2)[C@]12C(=O)Nc1ccc(C#CCCO)cc12
InChIInChI=1S/C42H39N3O7/c1-2-22-43-39(48)34-36-40(49)52-37(29-14-7-4-8-15-29)35(28-12-5-3-6-13-28)45(36)38(30-17-19-31(20-18-30)51-25-24-47)42(34)32-26-27(11-9-10-23-46)16-21-33(32)44-41(42)50/h2-8,12-21,26,34-38,46-47H,1,10,22-25H2,(H,43,48)(H,44,50)/t34-,35-,36-,37+,38+,42-/m1/s1
InChIKeyYIGPUZVNYITJLW-UNEYRYTCSA-N
XLogP4.36
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.79
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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 6729051) is (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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](c2ccc(OCCO)cc2)[C@]12C(=O)Nc1ccc(C#CCCO)cc12.
What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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 YIGPUZVNYITJLW-UNEYRYTCSA-N. The full InChI is InChI=1S/C42H39N3O7/c1-2-22-43-39(48)34-36-40(49)52-37(29-14-7-4-8-15-29)35(28-12-5-3-6-13-28)45(36)38(30-17-19-31(20-18-30)51-25-24-47)42(34)32-26-27(11-9-10-23-46)16-21-33(32)44-41(42)50/h2-8,12-21,26,34-38,46-47H,1,10,22-25H2,(H,43,48)(H,44,50)/t34-,35-,36-,37+,38+,42-/m1/s1.
What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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?
(3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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 697.79 g/mol, XLogP of 4.36, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,6'S,8'R,8'aR)-5-(4-hydroxybut-1-ynyl)-6'-[4-(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 6729051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).