N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide

C25H26N6O4 — CID 75531874

IUPACN-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
SMILESO=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
InChIInChI=1S/C25H26N6O4/c32-22(10-2-1-5-14-31-25(35)17-7-3-4-8-20(17)28-29-31)26-16-11-12-19-18(15-16)24(34)30-13-6-9-21(30)23(33)27-19/h3-4,7-8,11-12,15,21H,1-2,5-6,9-10,13-14H2,(H,26,32)(H,27,33)
InChIKeyXJNHCXPFCUQEBU-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.55
Rot. Bonds7

About N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide

N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide (PubChem CID 75531874) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide.

Molecular Properties

Compound NameN-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
PubChem CID75531874
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC NameN-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
SMILESO=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
InChIInChI=1S/C25H26N6O4/c32-22(10-2-1-5-14-31-25(35)17-7-3-4-8-20(17)28-29-31)26-16-11-12-19-18(15-16)24(34)30-13-6-9-21(30)23(33)27-19/h3-4,7-8,11-12,15,21H,1-2,5-6,9-10,13-14H2,(H,26,32)(H,27,33)
InChIKeyXJNHCXPFCUQEBU-UHFFFAOYSA-N
XLogP2.55
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide with MolForge

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Related Compounds

N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-6-(4-oxoquinazolin-3-yl)hexanamide
CID 71826606
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(1-methylindol-3-yl)butanamide
CID 99871349
N-[3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 75356670
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 99871028
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)acetamide
CID 71754883
N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
CID 4975940
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 97424959
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]pyridine-2-carboxamide
CID 99871324
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide
CID 97265303
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
CID 97045623
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-oxochromen-6-yl)butanamide
CID 45495167
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
CID 71709335

Frequently Asked Questions

What is the IUPAC name of N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide?
The IUPAC name of N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide (CID 75531874) is N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide.
What is the SMILES notation for N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide?
The canonical SMILES for N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide is O=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2.
What is the InChIKey of N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide?
The InChIKey is XJNHCXPFCUQEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c32-22(10-2-1-5-14-31-25(35)17-7-3-4-8-20(17)28-29-31)26-16-11-12-19-18(15-16)24(34)30-13-6-9-21(30)23(33)27-19/h3-4,7-8,11-12,15,21H,1-2,5-6,9-10,13-14H2,(H,26,32)(H,27,33).
What are the key properties of N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide?
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide has a molecular weight of 474.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide is sourced from PubChem (CID 75531874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).