9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one

C24H29N3O2 — CID 19825063

IUPAC9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
SMILESCc1ccc(N2N=C3c4cc(OCC(C)N(C)C)ccc4CCC3CC2=O)cc1
InChIInChI=1S/C24H29N3O2/c1-16-5-10-20(11-6-16)27-23(28)13-19-8-7-18-9-12-21(14-22(18)24(19)25-27)29-15-17(2)26(3)4/h5-6,9-12,14,17,19H,7-8,13,15H2,1-4H3
InChIKeyNJCWMBNRXFTQPW-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.03
Rot. Bonds5

About 9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one

9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one (PubChem CID 19825063) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one.

Molecular Properties

Compound Name9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
PubChem CID19825063
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one
SMILESCc1ccc(N2N=C3c4cc(OCC(C)N(C)C)ccc4CCC3CC2=O)cc1
InChIInChI=1S/C24H29N3O2/c1-16-5-10-20(11-6-16)27-23(28)13-19-8-7-18-9-12-21(14-22(18)24(19)25-27)29-15-17(2)26(3)4/h5-6,9-12,14,17,19H,7-8,13,15H2,1-4H3
InChIKeyNJCWMBNRXFTQPW-UHFFFAOYSA-N
XLogP4.03
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one?
The IUPAC name of 9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one (CID 19825063) is 9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one.
What is the SMILES notation for 9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one?
The canonical SMILES for 9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one is Cc1ccc(N2N=C3c4cc(OCC(C)N(C)C)ccc4CCC3CC2=O)cc1.
What is the InChIKey of 9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one?
The InChIKey is NJCWMBNRXFTQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-16-5-10-20(11-6-16)27-23(28)13-19-8-7-18-9-12-21(14-22(18)24(19)25-27)29-15-17(2)26(3)4/h5-6,9-12,14,17,19H,7-8,13,15H2,1-4H3.
What are the key properties of 9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one?
9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one has a molecular weight of 391.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)propoxy]-2-(4-methylphenyl)-4,4a,5,6-tetrahydrobenzo[h]cinnolin-3-one is sourced from PubChem (CID 19825063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).