2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide

C26H35N3O7 — CID 118069028

IUPAC2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide
SMILESC=CCCC(=O)N1c2cc(OCC(=O)NC)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1
InChIInChI=1S/C26H35N3O7/c1-4-5-10-23(31)29-19-15-21(35-16-22(30)27-2)20(33-3)14-17(19)25(32)28-12-8-9-18(28)26(29)36-24-11-6-7-13-34-24/h4,14-15,18,24,26H,1,5-13,16H2,2-3H3,(H,27,30)/t18-,24?,26?/m0/s1
InChIKeyMPJJJHYHIIDJFN-UBSBWAOCSA-N
MW501.58 g/mol
LogP2.61
Rot. Bonds9

About 2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide

2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide (PubChem CID 118069028) has the molecular formula C26H35N3O7 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide
PubChem CID118069028
Molecular FormulaC26H35N3O7
Molecular Weight501.58 g/mol
Exact Mass501.25
IUPAC Name2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide
SMILESC=CCCC(=O)N1c2cc(OCC(=O)NC)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1
InChIInChI=1S/C26H35N3O7/c1-4-5-10-23(31)29-19-15-21(35-16-22(30)27-2)20(33-3)14-17(19)25(32)28-12-8-9-18(28)26(29)36-24-11-6-7-13-34-24/h4,14-15,18,24,26H,1,5-13,16H2,2-3H3,(H,27,30)/t18-,24?,26?/m0/s1
InChIKeyMPJJJHYHIIDJFN-UBSBWAOCSA-N
XLogP2.61
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide?
The IUPAC name of 2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide (CID 118069028) is 2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide.
What is the SMILES notation for 2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide?
The canonical SMILES for 2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide is C=CCCC(=O)N1c2cc(OCC(=O)NC)c(OC)cc2C(=O)N2CCC[C@H]2C1OC1CCCCO1.
What is the InChIKey of 2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide?
The InChIKey is MPJJJHYHIIDJFN-UBSBWAOCSA-N. The full InChI is InChI=1S/C26H35N3O7/c1-4-5-10-23(31)29-19-15-21(35-16-22(30)27-2)20(33-3)14-17(19)25(32)28-12-8-9-18(28)26(29)36-24-11-6-7-13-34-24/h4,14-15,18,24,26H,1,5-13,16H2,2-3H3,(H,27,30)/t18-,24?,26?/m0/s1.
What are the key properties of 2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide?
2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide has a molecular weight of 501.58 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 118069028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).