1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one

C27H34N4O2 — CID 22124737

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one
SMILESO=C1CCc2cnc(Nc3ccc(N4CCCC(CO)C4)cc3)cc2N1C1CC2CCC1C2
InChIInChI=1S/C27H34N4O2/c32-17-19-2-1-11-30(16-19)23-8-6-22(7-9-23)29-26-14-25-21(15-28-26)5-10-27(33)31(25)24-13-18-3-4-20(24)12-18/h6-9,14-15,18-20,24,32H,1-5,10-13,16-17H2,(H,28,29)
InChIKeyPDIRQXMXCNXEJM-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.50
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one

1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one (PubChem CID 22124737) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one
PubChem CID22124737
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one
SMILESO=C1CCc2cnc(Nc3ccc(N4CCCC(CO)C4)cc3)cc2N1C1CC2CCC1C2
InChIInChI=1S/C27H34N4O2/c32-17-19-2-1-11-30(16-19)23-8-6-22(7-9-23)29-26-14-25-21(15-28-26)5-10-27(33)31(25)24-13-18-3-4-20(24)12-18/h6-9,14-15,18-20,24,32H,1-5,10-13,16-17H2,(H,28,29)
InChIKeyPDIRQXMXCNXEJM-UHFFFAOYSA-N
XLogP4.50
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one
CID 22124769
1-cyclopentyl-7-(4-piperidin-1-ylanilino)-3,4-dihydro-1,6-naphthyridin-2-one
CID 22124742
1-ethyl-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one
CID 22124798
7-[[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-3,4-dihydro-1H-1,6-naphthyridin-2-one
CID 70286934
7-[4-(4-hydroxypiperidin-1-yl)anilino]-1-methyl-3,4-dihydro-1,6-naphthyridin-2-one
CID 22124813
1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one
CID 22124548
1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one
CID 22124642
4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 94373344
8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 68859631
8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 5330258
[1-(2,3-dihydro-1H-inden-5-yl)pyrrolidin-3-yl]methanol
CID 64863294
[1-(4-ethylsulfonylphenyl)piperidin-3-yl]methanol
CID 61147641

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one (CID 22124737) is 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one is O=C1CCc2cnc(Nc3ccc(N4CCCC(CO)C4)cc3)cc2N1C1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one?
The InChIKey is PDIRQXMXCNXEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c32-17-19-2-1-11-30(16-19)23-8-6-22(7-9-23)29-26-14-25-21(15-28-26)5-10-27(33)31(25)24-13-18-3-4-20(24)12-18/h6-9,14-15,18-20,24,32H,1-5,10-13,16-17H2,(H,28,29).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one has a molecular weight of 446.60 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[3-(hydroxymethyl)piperidin-1-yl]anilino]-3,4-dihydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 22124737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).