3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one

C27H28Cl2N4O2 — CID 46213105

IUPAC3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one
SMILESCN1CCN(C(=O)c2c3c(nc4ccccc24)CCN(C(=O)CCc2ccc(Cl)cc2Cl)C3)CC1
InChIInChI=1S/C27H28Cl2N4O2/c1-31-12-14-32(15-13-31)27(35)26-20-4-2-3-5-23(20)30-24-10-11-33(17-21(24)26)25(34)9-7-18-6-8-19(28)16-22(18)29/h2-6,8,16H,7,9-15,17H2,1H3
InChIKeyNAQDYXNDMDLNNZ-UHFFFAOYSA-N
MW511.45 g/mol
LogP4.45
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one

3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one (PubChem CID 46213105) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one
PubChem CID46213105
Molecular FormulaC27H28Cl2N4O2
Molecular Weight511.45 g/mol
Exact Mass510.16
IUPAC Name3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one
SMILESCN1CCN(C(=O)c2c3c(nc4ccccc24)CCN(C(=O)CCc2ccc(Cl)cc2Cl)C3)CC1
InChIInChI=1S/C27H28Cl2N4O2/c1-31-12-14-32(15-13-31)27(35)26-20-4-2-3-5-23(20)30-24-10-11-33(17-21(24)26)25(34)9-7-18-6-8-19(28)16-22(18)29/h2-6,8,16H,7,9-15,17H2,1H3
InChIKeyNAQDYXNDMDLNNZ-UHFFFAOYSA-N
XLogP4.45
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one (CID 46213105) is 3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one is CN1CCN(C(=O)c2c3c(nc4ccccc24)CCN(C(=O)CCc2ccc(Cl)cc2Cl)C3)CC1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one?
The InChIKey is NAQDYXNDMDLNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2/c1-31-12-14-32(15-13-31)27(35)26-20-4-2-3-5-23(20)30-24-10-11-33(17-21(24)26)25(34)9-7-18-6-8-19(28)16-22(18)29/h2-6,8,16H,7,9-15,17H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one?
3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one has a molecular weight of 511.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[10-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]propan-1-one is sourced from PubChem (CID 46213105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).