9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

C21H29N3O2 — CID 58424941

IUPAC9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESO=c1[nH]c2ccc(OCCCCN3CCCCC3)cc2c2c1CCCN2
InChIInChI=1S/C21H29N3O2/c25-21-17-7-6-10-22-20(17)18-15-16(8-9-19(18)23-21)26-14-5-4-13-24-11-2-1-3-12-24/h8-9,15,22H,1-7,10-14H2,(H,23,25)
InChIKeyRAEGOSFNXPZLSV-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.53
Rot. Bonds6

About 9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 58424941) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
PubChem CID58424941
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESO=c1[nH]c2ccc(OCCCCN3CCCCC3)cc2c2c1CCCN2
InChIInChI=1S/C21H29N3O2/c25-21-17-7-6-10-22-20(17)18-15-16(8-9-19(18)23-21)26-14-5-4-13-24-11-2-1-3-12-24/h8-9,15,22H,1-7,10-14H2,(H,23,25)
InChIKeyRAEGOSFNXPZLSV-UHFFFAOYSA-N
XLogP3.53
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one with MolForge

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Related Compounds

1-methyl-9-(2-piperidin-1-ylethoxy)-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;dihydrochloride
CID 67381275
9-(2-piperidin-1-ylethoxy)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one;hydrochloride
CID 42606713
7-(4-pyrrolidin-1-ylbutoxy)-1H-quinolin-2-one
CID 175845391
ethyl 2-methyl-5-(3-piperidin-1-ylpropoxy)-1H-indole-3-carboxylate
CID 127030511
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one
CID 57439766
2,6-bis[2-(azetidin-1-yl)ethoxy]-10H-acridin-9-one
CID 11406725
6-(6-piperidin-1-ylhexoxy)-2-pyridin-4-ylchromen-4-one
CID 14983050
2-cyclobutyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one;hydrochloride
CID 67691234
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384

Frequently Asked Questions

What is the IUPAC name of 9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (CID 58424941) is 9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is O=c1[nH]c2ccc(OCCCCN3CCCCC3)cc2c2c1CCCN2.
What is the InChIKey of 9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is RAEGOSFNXPZLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-21-17-7-6-10-22-20(17)18-15-16(8-9-19(18)23-21)26-14-5-4-13-24-11-2-1-3-12-24/h8-9,15,22H,1-7,10-14H2,(H,23,25).
What are the key properties of 9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 355.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-piperidin-1-ylbutoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 58424941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).