1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one

C26H29N5O — CID 155733831

IUPAC1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one
SMILESCc1ccc(-n2c(=O)ccc3cnc4ccc(N5CCC(N(C)C)CC5)cc4c32)cc1N
InChIInChI=1S/C26H29N5O/c1-17-4-6-21(15-23(17)27)31-25(32)9-5-18-16-28-24-8-7-20(14-22(24)26(18)31)30-12-10-19(11-13-30)29(2)3/h4-9,14-16,19H,10-13,27H2,1-3H3
InChIKeyLKTBIAWKYBOSJY-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.96
Rot. Bonds3

About 1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one

1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 155733831) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one
PubChem CID155733831
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one
SMILESCc1ccc(-n2c(=O)ccc3cnc4ccc(N5CCC(N(C)C)CC5)cc4c32)cc1N
InChIInChI=1S/C26H29N5O/c1-17-4-6-21(15-23(17)27)31-25(32)9-5-18-16-28-24-8-7-20(14-22(24)26(18)31)30-12-10-19(11-13-30)29(2)3/h4-9,14-16,19H,10-13,27H2,1-3H3
InChIKeyLKTBIAWKYBOSJY-UHFFFAOYSA-N
XLogP3.96
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one (CID 155733831) is 1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one is Cc1ccc(-n2c(=O)ccc3cnc4ccc(N5CCC(N(C)C)CC5)cc4c32)cc1N.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is LKTBIAWKYBOSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-17-4-6-21(15-23(17)27)31-25(32)9-5-18-16-28-24-8-7-20(14-22(24)26(18)31)30-12-10-19(11-13-30)29(2)3/h4-9,14-16,19H,10-13,27H2,1-3H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one?
1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 427.55 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-9-[4-(dimethylamino)piperidin-1-yl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 155733831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).