(4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C30H29N3O8 — CID 10347756

IUPAC(4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC/C=C1/C[C@H]2[C@H](O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3cc(OCc4ccccc4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C30H29N3O8/c1-3-19-13-25-29(35)32(30(36)41-18-21-9-11-22(12-10-21)33(37)38)24-15-27(40-17-20-7-5-4-6-8-20)26(39-2)14-23(24)28(34)31(25)16-19/h3-12,14-15,25,29,35H,13,16-18H2,1-2H3/b19-3-/t25-,29-/m0/s1
InChIKeyIYOSYBSZIDRALB-JIQVABJRSA-N
MW559.58 g/mol
LogP4.82
Rot. Bonds7

About (4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

(4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 10347756) has the molecular formula C30H29N3O8 and a molecular weight of 559.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID10347756
Molecular FormulaC30H29N3O8
Molecular Weight559.58 g/mol
Exact Mass559.20
IUPAC Name(4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC/C=C1/C[C@H]2[C@H](O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3cc(OCc4ccccc4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C30H29N3O8/c1-3-19-13-25-29(35)32(30(36)41-18-21-9-11-22(12-10-21)33(37)38)24-15-27(40-17-20-7-5-4-6-8-20)26(39-2)14-23(24)28(34)31(25)16-19/h3-12,14-15,25,29,35H,13,16-18H2,1-2H3/b19-3-/t25-,29-/m0/s1
InChIKeyIYOSYBSZIDRALB-JIQVABJRSA-N
XLogP4.82
TPSA131.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 10347756) is (4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C/C=C1/C[C@H]2[C@H](O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3cc(OCc4ccccc4)c(OC)cc3C(=O)N2C1.
What is the InChIKey of (4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is IYOSYBSZIDRALB-JIQVABJRSA-N. The full InChI is InChI=1S/C30H29N3O8/c1-3-19-13-25-29(35)32(30(36)41-18-21-9-11-22(12-10-21)33(37)38)24-15-27(40-17-20-7-5-4-6-8-20)26(39-2)14-23(24)28(34)31(25)16-19/h3-12,14-15,25,29,35H,13,16-18H2,1-2H3/b19-3-/t25-,29-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
(4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 559.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6S,6aS,8Z)-8-ethylidene-6-hydroxy-2-methoxy-11-oxo-3-phenylmethoxy-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 10347756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).