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

C51H45N3O9 — CID 71049702

IUPAC(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
SMILESCOc1ccc(-c2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)O)cc1
InChIInChI=1S/C51H45N3O9/c1-31(32-12-6-3-7-13-32)52-50(60)53-41-27-22-37(33-18-23-38(61-2)24-19-33)30-40(41)51(49(53)59)42(47(56)57)44-48(58)63-45(35-16-10-5-11-17-35)43(34-14-8-4-9-15-34)54(44)46(51)36-20-25-39(26-21-36)62-29-28-55/h3-27,30-31,42-46,55H,28-29H2,1-2H3,(H,52,60)(H,56,57)/t31-,42-,43-,44-,45+,46+,51-/m1/s1
InChIKeyGNYIBLGEEOSRPF-KYEYJDNISA-N
MW843.93 g/mol
LogP7.95
Rot. Bonds11

About (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[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)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 71049702) has the molecular formula C51H45N3O9 and a molecular weight of 843.93 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[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)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
PubChem CID71049702
Molecular FormulaC51H45N3O9
Molecular Weight843.93 g/mol
Exact Mass843.32
IUPAC Name(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
SMILESCOc1ccc(-c2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)O)cc1
InChIInChI=1S/C51H45N3O9/c1-31(32-12-6-3-7-13-32)52-50(60)53-41-27-22-37(33-18-23-38(61-2)24-19-33)30-40(41)51(49(53)59)42(47(56)57)44-48(58)63-45(35-16-10-5-11-17-35)43(34-14-8-4-9-15-34)54(44)46(51)36-20-25-39(26-21-36)62-29-28-55/h3-27,30-31,42-46,55H,28-29H2,1-2H3,(H,52,60)(H,56,57)/t31-,42-,43-,44-,45+,46+,51-/m1/s1
InChIKeyGNYIBLGEEOSRPF-KYEYJDNISA-N
XLogP7.95
TPSA154.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.93
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[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)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 71049702) is (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[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)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[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)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is COc1ccc(-c2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](c3ccc(OCCO)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The InChIKey is GNYIBLGEEOSRPF-KYEYJDNISA-N. The full InChI is InChI=1S/C51H45N3O9/c1-31(32-12-6-3-7-13-32)52-50(60)53-41-27-22-37(33-18-23-38(61-2)24-19-33)30-40(41)51(49(53)59)42(47(56)57)44-48(58)63-45(35-16-10-5-11-17-35)43(34-14-8-4-9-15-34)54(44)46(51)36-20-25-39(26-21-36)62-29-28-55/h3-27,30-31,42-46,55H,28-29H2,1-2H3,(H,52,60)(H,56,57)/t31-,42-,43-,44-,45+,46+,51-/m1/s1.
What are the key properties of (3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[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)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 843.93 g/mol, XLogP of 7.95, 11 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)-6-[4-(2-hydroxyethoxy)phenyl]-5'-(4-methoxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 71049702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).