3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C30H41N5O2 — CID 160790250

IUPAC3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC.CC.CC1CC(=O)C2=C(C1)Nc1ccccc1N=C2.Cc1[nH]nc2c1C(C)C1=C(CCCC1=O)N2
InChIInChI=1S/C14H14N2O.C12H15N3O.2C2H6/c1-9-6-13-10(14(17)7-9)8-15-11-4-2-3-5-12(11)16-13;1-6-10-7(2)14-15-12(10)13-8-4-3-5-9(16)11(6)8;2*1-2/h2-5,8-9,16H,6-7H2,1H3;6H,3-5H2,1-2H3,(H2,13,14,15);2*1-2H3
InChIKeySBSWCWFXUDSEAM-UHFFFAOYSA-N
MW503.69 g/mol
LogP7.37
Rot. Bonds

About 3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 160790250) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID160790250
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC.CC.CC1CC(=O)C2=C(C1)Nc1ccccc1N=C2.Cc1[nH]nc2c1C(C)C1=C(CCCC1=O)N2
InChIInChI=1S/C14H14N2O.C12H15N3O.2C2H6/c1-9-6-13-10(14(17)7-9)8-15-11-4-2-3-5-12(11)16-13;1-6-10-7(2)14-15-12(10)13-8-4-3-5-9(16)11(6)8;2*1-2/h2-5,8-9,16H,6-7H2,1H3;6H,3-5H2,1-2H3,(H2,13,14,15);2*1-2H3
InChIKeySBSWCWFXUDSEAM-UHFFFAOYSA-N
XLogP7.37
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 160790250) is 3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC.CC.CC1CC(=O)C2=C(C1)Nc1ccccc1N=C2.Cc1[nH]nc2c1C(C)C1=C(CCCC1=O)N2.
What is the InChIKey of 3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is SBSWCWFXUDSEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O.C12H15N3O.2C2H6/c1-9-6-13-10(14(17)7-9)8-15-11-4-2-3-5-12(11)16-13;1-6-10-7(2)14-15-12(10)13-8-4-3-5-9(16)11(6)8;2*1-2/h2-5,8-9,16H,6-7H2,1H3;6H,3-5H2,1-2H3,(H2,13,14,15);2*1-2H3.
What are the key properties of 3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 503.69 g/mol, XLogP of 7.37, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one;ethane;9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 160790250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).