N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide

C34H33N3O5 — CID 11489915

About N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide

N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide (PubChem CID 11489915) has the molecular formula C34H33N3O5 and a molecular weight of 563.65 g/mol. Its IUPAC name is N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide.

Molecular Properties

• Compound Name: N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide
• PubChem CID: 11489915
• Molecular Formula: C34H33N3O5
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.24
• IUPAC Name: N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide
• SMILES: COc1cc2c(cc1OCCCCC(=O)Nc1ccc3c4c1C=CC1=CC=CC(=CC3)C14)N=CC1CC(O)CN1C2=O
• InChI: InChI=1S/C34H33N3O5/c1-41-29-16-26-28(35-18-23-15-24(38)19-37(23)34(26)40)17-30(29)42-14-3-2-7-31(39)36-27-13-11-22-9-8-20-5-4-6-21-10-12-25(27)33(22)32(20)21/h4-6,8,10-13,16-18,23-24,32,38H,2-3,7,9,14-15,19H2,1H3,(H,36,39)
• InChIKey: IYVXRXGXHJWJCX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 100.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide?

The IUPAC name of N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide (CID 11489915) is N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide.

What is the SMILES notation for N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide?

The canonical SMILES for N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide is COc1cc2c(cc1OCCCCC(=O)Nc1ccc3c4c1C=CC1=CC=CC(=CC3)C14)N=CC1CC(O)CN1C2=O.

What is the InChIKey of N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide?

The InChIKey is IYVXRXGXHJWJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O5/c1-41-29-16-26-28(35-18-23-15-24(38)19-37(23)34(26)40)17-30(29)42-14-3-2-7-31(39)36-27-13-11-22-9-8-20-5-4-6-21-10-12-25(27)33(22)32(20)21/h4-6,8,10-13,16-18,23-24,32,38H,2-3,7,9,14-15,19H2,1H3,(H,36,39).

What are the key properties of N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide?

N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide has a molecular weight of 563.65 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,10c-dihydropyren-1-yl)-5-[(8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentanamide is sourced from PubChem (CID 11489915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).