N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide

C24H25N3O5 — CID 40781694

IUPACN-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(/C=C/c4ccc(OC)cc4)cc3C(=O)N2C1
InChIInChI=1S/C24H25N3O5/c1-31-14-22(28)25-17-12-21-23(29)26-20-10-7-16(11-19(20)24(30)27(21)13-17)4-3-15-5-8-18(32-2)9-6-15/h3-11,17,21H,12-14H2,1-2H3,(H,25,28)(H,26,29)/b4-3+/t17-,21-/m0/s1
InChIKeyKCVVWJQZPSOUQJ-GVDJREIDSA-N
MW435.48 g/mol
LogP2.16
Rot. Bonds6

About N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide

N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide (PubChem CID 40781694) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
PubChem CID40781694
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC NameN-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(/C=C/c4ccc(OC)cc4)cc3C(=O)N2C1
InChIInChI=1S/C24H25N3O5/c1-31-14-22(28)25-17-12-21-23(29)26-20-10-7-16(11-19(20)24(30)27(21)13-17)4-3-15-5-8-18(32-2)9-6-15/h3-11,17,21H,12-14H2,1-2H3,(H,25,28)(H,26,29)/b4-3+/t17-,21-/m0/s1
InChIKeyKCVVWJQZPSOUQJ-GVDJREIDSA-N
XLogP2.16
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide?
The IUPAC name of N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide (CID 40781694) is N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide is COCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(/C=C/c4ccc(OC)cc4)cc3C(=O)N2C1.
What is the InChIKey of N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide?
The InChIKey is KCVVWJQZPSOUQJ-GVDJREIDSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-31-14-22(28)25-17-12-21-23(29)26-20-10-7-16(11-19(20)24(30)27(21)13-17)4-3-15-5-8-18(32-2)9-6-15/h3-11,17,21H,12-14H2,1-2H3,(H,25,28)(H,26,29)/b4-3+/t17-,21-/m0/s1.
What are the key properties of N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide?
N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide has a molecular weight of 435.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide is sourced from PubChem (CID 40781694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).