4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine

C27H32N4O — CID 176937516

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine
SMILESCCOc1cc(N2CC3CCC(C2)N3)c2c(n1)CN(c1cccc3cccc(C)c13)CC2
InChIInChI=1S/C27H32N4O/c1-3-32-26-14-25(31-15-20-10-11-21(16-31)28-20)22-12-13-30(17-23(22)29-26)24-9-5-8-19-7-4-6-18(2)27(19)24/h4-9,14,20-21,28H,3,10-13,15-17H2,1-2H3
InChIKeyWWRKWKQDTOFRTM-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.45
Rot. Bonds4

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine (PubChem CID 176937516) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine
PubChem CID176937516
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine
SMILESCCOc1cc(N2CC3CCC(C2)N3)c2c(n1)CN(c1cccc3cccc(C)c13)CC2
InChIInChI=1S/C27H32N4O/c1-3-32-26-14-25(31-15-20-10-11-21(16-31)28-20)22-12-13-30(17-23(22)29-26)24-9-5-8-19-7-4-6-18(2)27(19)24/h4-9,14,20-21,28H,3,10-13,15-17H2,1-2H3
InChIKeyWWRKWKQDTOFRTM-UHFFFAOYSA-N
XLogP4.45
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-benzyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-6,8-dihydro-5H-1,7-naphthyridine
CID 176937499
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 176938002
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223211
4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen
CID 170572475
4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 167301067
7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 165124293
7-(8-cyclopropylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 167165264
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
CID 163222867
8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
CID 170572787
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 165407171
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-dichloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 167165323
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223090

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine (CID 176937516) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine is CCOc1cc(N2CC3CCC(C2)N3)c2c(n1)CN(c1cccc3cccc(C)c13)CC2.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine?
The InChIKey is WWRKWKQDTOFRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c1-3-32-26-14-25(31-15-20-10-11-21(16-31)28-20)22-12-13-30(17-23(22)29-26)24-9-5-8-19-7-4-6-18(2)27(19)24/h4-9,14,20-21,28H,3,10-13,15-17H2,1-2H3.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine has a molecular weight of 428.58 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine is sourced from PubChem (CID 176937516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).