2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid

C32H38N2O9 — CID 139558678

About 2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid

2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid (PubChem CID 139558678) has the molecular formula C32H38N2O9 and a molecular weight of 594.66 g/mol. Its IUPAC name is 2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid
• PubChem CID: 139558678
• Molecular Formula: C32H38N2O9
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.26
• IUPAC Name: 2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid
• SMILES: C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)O)c3)c(OC)cc2C(=O)N2CCCC[C@H]2[C@@H]1OC1CCCCO1
• InChI: InChI=1S/C32H38N2O9/c1-3-14-41-32(38)34-25-19-27(42-20-22-10-8-9-21(16-22)17-28(35)36)26(39-2)18-23(25)30(37)33-13-6-4-11-24(33)31(34)43-29-12-5-7-15-40-29/h3,8-10,16,18-19,24,29,31H,1,4-7,11-15,17,20H2,2H3,(H,35,36)/t24-,29?,31-/m0/s1
• InChIKey: UDZONQGVHVBJMZ-LLFGWEGASA-N
• XLogP: 4.91
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid?

The IUPAC name of 2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid (CID 139558678) is 2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid is C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)O)c3)c(OC)cc2C(=O)N2CCCC[C@H]2[C@@H]1OC1CCCCO1.

What is the InChIKey of 2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid?

The InChIKey is UDZONQGVHVBJMZ-LLFGWEGASA-N. The full InChI is InChI=1S/C32H38N2O9/c1-3-14-41-32(38)34-25-19-27(42-20-22-10-8-9-21(16-22)17-28(35)36)26(39-2)18-23(25)30(37)33-13-6-4-11-24(33)31(34)43-29-12-5-7-15-40-29/h3,8-10,16,18-19,24,29,31H,1,4-7,11-15,17,20H2,2H3,(H,35,36)/t24-,29?,31-/m0/s1.

What are the key properties of 2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid?

2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid has a molecular weight of 594.66 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 139558678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).