(3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C45H41N3O9 — CID 71049705

IUPAC(3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
SMILESCCNC(=O)N1C(=O)[C@@]2(c3cc(-c4ccc(OC)cc4)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)O
InChIInChI=1S/C45H41N3O9/c1-3-46-44(54)47-35-23-18-31(27-14-19-32(55-2)20-15-27)26-34(35)45(43(47)53)36(41(50)51)38-42(52)57-39(29-12-8-5-9-13-29)37(28-10-6-4-7-11-28)48(38)40(45)30-16-21-33(22-17-30)56-25-24-49/h4-23,26,36-40,49H,3,24-25H2,1-2H3,(H,46,54)(H,50,51)/t36-,37-,38-,39+,40+,45-/m1/s1
InChIKeySWQYVQDATFFWBZ-NVGCBJROSA-N
MW767.84 g/mol
LogP6.21
Rot. Bonds10

About (3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

(3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 71049705) has the molecular formula C45H41N3O9 and a molecular weight of 767.84 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
PubChem CID71049705
Molecular FormulaC45H41N3O9
Molecular Weight767.84 g/mol
Exact Mass767.28
IUPAC Name(3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
SMILESCCNC(=O)N1C(=O)[C@@]2(c3cc(-c4ccc(OC)cc4)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)O
InChIInChI=1S/C45H41N3O9/c1-3-46-44(54)47-35-23-18-31(27-14-19-32(55-2)20-15-27)26-34(35)45(43(47)53)36(41(50)51)38-42(52)57-39(29-12-8-5-9-13-29)37(28-10-6-4-7-11-28)48(38)40(45)30-16-21-33(22-17-30)56-25-24-49/h4-23,26,36-40,49H,3,24-25H2,1-2H3,(H,46,54)(H,50,51)/t36-,37-,38-,39+,40+,45-/m1/s1
InChIKeySWQYVQDATFFWBZ-NVGCBJROSA-N
XLogP6.21
TPSA154.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.84
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The IUPAC name of (3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 71049705) is (3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.
What is the SMILES notation for (3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The canonical SMILES for (3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is CCNC(=O)N1C(=O)[C@@]2(c3cc(-c4ccc(OC)cc4)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)O.
What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The InChIKey is SWQYVQDATFFWBZ-NVGCBJROSA-N. The full InChI is InChI=1S/C45H41N3O9/c1-3-46-44(54)47-35-23-18-31(27-14-19-32(55-2)20-15-27)26-34(35)45(43(47)53)36(41(50)51)38-42(52)57-39(29-12-8-5-9-13-29)37(28-10-6-4-7-11-28)48(38)40(45)30-16-21-33(22-17-30)56-25-24-49/h4-23,26,36-40,49H,3,24-25H2,1-2H3,(H,46,54)(H,50,51)/t36-,37-,38-,39+,40+,45-/m1/s1.
What are the key properties of (3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
(3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 767.84 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S,7S,8R,8aR)-1'-(ethylcarbamoyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 71049705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).