10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one

C21H28N6O2 — CID 20549945

IUPAC10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESC=C(C)CN(CCN(C)C)CC(=O)N1c2ccccc2NC(=O)c2c1cnn2C
InChIInChI=1S/C21H28N6O2/c1-15(2)13-26(11-10-24(3)4)14-19(28)27-17-9-7-6-8-16(17)23-21(29)20-18(27)12-22-25(20)5/h6-9,12H,1,10-11,13-14H2,2-5H3,(H,23,29)
InChIKeyAHIQRLDVYUSXJN-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.09
Rot. Bonds7

About 10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one

10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (PubChem CID 20549945) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
PubChem CID20549945
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
SMILESC=C(C)CN(CCN(C)C)CC(=O)N1c2ccccc2NC(=O)c2c1cnn2C
InChIInChI=1S/C21H28N6O2/c1-15(2)13-26(11-10-24(3)4)14-19(28)27-17-9-7-6-8-16(17)23-21(29)20-18(27)12-22-25(20)5/h6-9,12H,1,10-11,13-14H2,2-5H3,(H,23,29)
InChIKeyAHIQRLDVYUSXJN-UHFFFAOYSA-N
XLogP2.09
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The IUPAC name of 10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one (CID 20549945) is 10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is C=C(C)CN(CCN(C)C)CC(=O)N1c2ccccc2NC(=O)c2c1cnn2C.
What is the InChIKey of 10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
The InChIKey is AHIQRLDVYUSXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15(2)13-26(11-10-24(3)4)14-19(28)27-17-9-7-6-8-16(17)23-21(29)20-18(27)12-22-25(20)5/h6-9,12H,1,10-11,13-14H2,2-5H3,(H,23,29).
What are the key properties of 10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one?
10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one has a molecular weight of 396.50 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 20549945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).