1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one

C29H31N3O2 — CID 166887048

IUPAC1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one
SMILESCCc1cc(N2CCCc3cc(C(=O)N4Cc5ccccc5C4)cnc32)ccc1C(=O)C(C)C
InChIInChI=1S/C29H31N3O2/c1-4-20-15-25(11-12-26(20)27(33)19(2)3)32-13-7-10-21-14-24(16-30-28(21)32)29(34)31-17-22-8-5-6-9-23(22)18-31/h5-6,8-9,11-12,14-16,19H,4,7,10,13,17-18H2,1-3H3
InChIKeyNKPCAPMSMCDPLP-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.72
Rot. Bonds5

About 1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one

1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one (PubChem CID 166887048) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one
PubChem CID166887048
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one
SMILESCCc1cc(N2CCCc3cc(C(=O)N4Cc5ccccc5C4)cnc32)ccc1C(=O)C(C)C
InChIInChI=1S/C29H31N3O2/c1-4-20-15-25(11-12-26(20)27(33)19(2)3)32-13-7-10-21-14-24(16-30-28(21)32)29(34)31-17-22-8-5-6-9-23(22)18-31/h5-6,8-9,11-12,14-16,19H,4,7,10,13,17-18H2,1-3H3
InChIKeyNKPCAPMSMCDPLP-UHFFFAOYSA-N
XLogP5.72
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one (CID 166887048) is 1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one is CCc1cc(N2CCCc3cc(C(=O)N4Cc5ccccc5C4)cnc32)ccc1C(=O)C(C)C.
What is the InChIKey of 1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one?
The InChIKey is NKPCAPMSMCDPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-4-20-15-25(11-12-26(20)27(33)19(2)3)32-13-7-10-21-14-24(16-30-28(21)32)29(34)31-17-22-8-5-6-9-23(22)18-31/h5-6,8-9,11-12,14-16,19H,4,7,10,13,17-18H2,1-3H3.
What are the key properties of 1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one?
1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one has a molecular weight of 453.59 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(1,3-dihydroisoindole-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-ethylphenyl]-2-methylpropan-1-one is sourced from PubChem (CID 166887048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).