7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline

C25H27BrN4 — CID 156746225

IUPAC7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(c(N3CC4CCC(C3)N4)n1)CCC(c1cccc3cccc(Br)c13)C2
InChIInChI=1S/C25H27BrN4/c1-15-27-23-12-17(20-6-2-4-16-5-3-7-22(26)24(16)20)8-11-21(23)25(28-15)30-13-18-9-10-19(14-30)29-18/h2-7,17-19,29H,8-14H2,1H3
InChIKeyWRNRQVVANLITRA-UHFFFAOYSA-N
MW463.42 g/mol
LogP4.91
Rot. Bonds2

About 7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline

7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 156746225) has the molecular formula C25H27BrN4 and a molecular weight of 463.42 g/mol. Its IUPAC name is 7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline
PubChem CID156746225
Molecular FormulaC25H27BrN4
Molecular Weight463.42 g/mol
Exact Mass462.14
IUPAC Name7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(c(N3CC4CCC(C3)N4)n1)CCC(c1cccc3cccc(Br)c13)C2
InChIInChI=1S/C25H27BrN4/c1-15-27-23-12-17(20-6-2-4-16-5-3-7-22(26)24(16)20)8-11-21(23)25(28-15)30-13-18-9-10-19(14-30)29-18/h2-7,17-19,29H,8-14H2,1H3
InChIKeyWRNRQVVANLITRA-UHFFFAOYSA-N
XLogP4.91
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-7-naphthalen-1-ylpyrido[4,3-d]pyrimidine
CID 170100510
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,6S,7aS,8aS)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[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-bromonaphthalen-2-ol
CID 167301551
5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167301401
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-(3,8-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'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]
CID 172687492
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
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

Frequently Asked Questions

What is the IUPAC name of 7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline (CID 156746225) is 7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline is Cc1nc2c(c(N3CC4CCC(C3)N4)n1)CCC(c1cccc3cccc(Br)c13)C2.
What is the InChIKey of 7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is WRNRQVVANLITRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4/c1-15-27-23-12-17(20-6-2-4-16-5-3-7-22(26)24(16)20)8-11-21(23)25(28-15)30-13-18-9-10-19(14-30)29-18/h2-7,17-19,29H,8-14H2,1H3.
What are the key properties of 7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline?
7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 463.42 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 156746225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).