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

C32H29N3O6 — CID 11699617

IUPAC5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide
SMILESCOc1cc2c(cc1OCCCCC(=O)Nc1cccc3c1C(=O)c1ccccc1C3=O)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C32H29N3O6/c1-40-26-16-23-25(33-18-19-8-7-14-35(19)32(23)39)17-27(26)41-15-5-4-13-28(36)34-24-12-6-11-22-29(24)31(38)21-10-3-2-9-20(21)30(22)37/h2-3,6,9-12,16-19H,4-5,7-8,13-15H2,1H3,(H,34,36)/t19-/m0/s1
InChIKeyRPLCZGUZTHHZGC-IBGZPJMESA-N
MW551.60 g/mol
LogP4.98
Rot. Bonds8

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

5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide (PubChem CID 11699617) has the molecular formula C32H29N3O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide.

Molecular Properties

Compound Name5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide
PubChem CID11699617
Molecular FormulaC32H29N3O6
Molecular Weight551.60 g/mol
Exact Mass551.21
IUPAC Name5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide
SMILESCOc1cc2c(cc1OCCCCC(=O)Nc1cccc3c1C(=O)c1ccccc1C3=O)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C32H29N3O6/c1-40-26-16-23-25(33-18-19-8-7-14-35(19)32(23)39)17-27(26)41-15-5-4-13-28(36)34-24-12-6-11-22-29(24)31(38)21-10-3-2-9-20(21)30(22)37/h2-3,6,9-12,16-19H,4-5,7-8,13-15H2,1H3,(H,34,36)/t19-/m0/s1
InChIKeyRPLCZGUZTHHZGC-IBGZPJMESA-N
XLogP4.98
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide?
The IUPAC name of 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide (CID 11699617) is 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide.
What is the SMILES notation for 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide?
The canonical SMILES for 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide is COc1cc2c(cc1OCCCCC(=O)Nc1cccc3c1C(=O)c1ccccc1C3=O)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide?
The InChIKey is RPLCZGUZTHHZGC-IBGZPJMESA-N. The full InChI is InChI=1S/C32H29N3O6/c1-40-26-16-23-25(33-18-19-8-7-14-35(19)32(23)39)17-27(26)41-15-5-4-13-28(36)34-24-12-6-11-22-29(24)31(38)21-10-3-2-9-20(21)30(22)37/h2-3,6,9-12,16-19H,4-5,7-8,13-15H2,1H3,(H,34,36)/t19-/m0/s1.
What are the key properties of 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide?
5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide has a molecular weight of 551.60 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-(9,10-dioxoanthracen-1-yl)pentanamide is sourced from PubChem (CID 11699617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).