4-[[(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)butanamide

C31H27N3O6 — CID 21080306

IUPAC4-[[(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)butanamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cccc3c1C(=O)c1ccccc1C3=O)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C31H27N3O6/c1-39-25-15-22-24(32-17-18-7-5-13-34(18)31(22)38)16-26(25)40-14-6-12-27(35)33-23-11-4-10-21-28(23)30(37)20-9-3-2-8-19(20)29(21)36/h2-4,8-11,15-18H,5-7,12-14H2,1H3,(H,33,35)/t18-/m0/s1
InChIKeyADARSSFXKXFVSR-SFHVURJKSA-N
MW537.57 g/mol
LogP4.59
Rot. Bonds7

About 4-[[(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)butanamide

4-[[(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)butanamide (PubChem CID 21080306) has the molecular formula C31H27N3O6 and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-[[(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)butanamide.

Molecular Properties

Compound Name4-[[(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)butanamide
PubChem CID21080306
Molecular FormulaC31H27N3O6
Molecular Weight537.57 g/mol
Exact Mass537.19
IUPAC Name4-[[(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)butanamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cccc3c1C(=O)c1ccccc1C3=O)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C31H27N3O6/c1-39-25-15-22-24(32-17-18-7-5-13-34(18)31(22)38)16-26(25)40-14-6-12-27(35)33-23-11-4-10-21-28(23)30(37)20-9-3-2-8-19(20)29(21)36/h2-4,8-11,15-18H,5-7,12-14H2,1H3,(H,33,35)/t18-/m0/s1
InChIKeyADARSSFXKXFVSR-SFHVURJKSA-N
XLogP4.59
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 54.59
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 4-[[(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)butanamide?
The IUPAC name of 4-[[(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)butanamide (CID 21080306) is 4-[[(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)butanamide.
What is the SMILES notation for 4-[[(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)butanamide?
The canonical SMILES for 4-[[(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)butanamide is COc1cc2c(cc1OCCCC(=O)Nc1cccc3c1C(=O)c1ccccc1C3=O)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of 4-[[(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)butanamide?
The InChIKey is ADARSSFXKXFVSR-SFHVURJKSA-N. The full InChI is InChI=1S/C31H27N3O6/c1-39-25-15-22-24(32-17-18-7-5-13-34(18)31(22)38)16-26(25)40-14-6-12-27(35)33-23-11-4-10-21-28(23)30(37)20-9-3-2-8-19(20)29(21)36/h2-4,8-11,15-18H,5-7,12-14H2,1H3,(H,33,35)/t18-/m0/s1.
What are the key properties of 4-[[(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)butanamide?
4-[[(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)butanamide has a molecular weight of 537.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(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)butanamide is sourced from PubChem (CID 21080306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).