(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C35H31N3O6 — CID 6729782

IUPAC(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
SMILESNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C35H31N3O6/c36-32(40)27-29-33(41)44-30(22-11-5-2-6-12-22)28(21-9-3-1-4-10-21)38(29)31(23-15-17-24(18-16-23)43-20-19-39)35(27)25-13-7-8-14-26(25)37-34(35)42/h1-18,27-31,39H,19-20H2,(H2,36,40)(H,37,42)/t27-,28-,29-,30+,31+,35-/m0/s1
InChIKeyKFKWQMQNIILYJL-HKFRCHOZSA-N
MW589.65 g/mol
LogP3.81
Rot. Bonds7

About (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 6729782) has the molecular formula C35H31N3O6 and a molecular weight of 589.65 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
PubChem CID6729782
Molecular FormulaC35H31N3O6
Molecular Weight589.65 g/mol
Exact Mass589.22
IUPAC Name(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
SMILESNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C35H31N3O6/c36-32(40)27-29-33(41)44-30(22-11-5-2-6-12-22)28(21-9-3-1-4-10-21)38(29)31(23-15-17-24(18-16-23)43-20-19-39)35(27)25-13-7-8-14-26(25)37-34(35)42/h1-18,27-31,39H,19-20H2,(H2,36,40)(H,37,42)/t27-,28-,29-,30+,31+,35-/m0/s1
InChIKeyKFKWQMQNIILYJL-HKFRCHOZSA-N
XLogP3.81
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 6729782) is (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is NC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?
The InChIKey is KFKWQMQNIILYJL-HKFRCHOZSA-N. The full InChI is InChI=1S/C35H31N3O6/c36-32(40)27-29-33(41)44-30(22-11-5-2-6-12-22)28(21-9-3-1-4-10-21)38(29)31(23-15-17-24(18-16-23)43-20-19-39)35(27)25-13-7-8-14-26(25)37-34(35)42/h1-18,27-31,39H,19-20H2,(H2,36,40)(H,37,42)/t27-,28-,29-,30+,31+,35-/m0/s1.
What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[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'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 589.65 g/mol, XLogP of 3.81, 7 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)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 6729782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).