2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one

C18H24N3O+ — CID 135754002

IUPAC2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[NH+]2CCC[C@H]3CCCC[C@@H]32)nc2ccccc12
InChIInChI=1S/C18H23N3O/c22-18-14-8-2-3-9-15(14)19-17(20-18)12-21-11-5-7-13-6-1-4-10-16(13)21/h2-3,8-9,13,16H,1,4-7,10-12H2,(H,19,20,22)/p+1/t13-,16+/m1/s1
InChIKeyVGKOIFXVVWYIKY-CJNGLKHVSA-O
MW298.41 g/mol
LogP1.66
Rot. Bonds2

About 2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one

2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135754002) has the molecular formula C18H24N3O+ and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135754002
Molecular FormulaC18H24N3O+
Molecular Weight298.41 g/mol
Exact Mass298.19
IUPAC Name2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[NH+]2CCC[C@H]3CCCC[C@@H]32)nc2ccccc12
InChIInChI=1S/C18H23N3O/c22-18-14-8-2-3-9-15(14)19-17(20-18)12-21-11-5-7-13-6-1-4-10-16(13)21/h2-3,8-9,13,16H,1,4-7,10-12H2,(H,19,20,22)/p+1/t13-,16+/m1/s1
InChIKeyVGKOIFXVVWYIKY-CJNGLKHVSA-O
XLogP1.66
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[cycloheptyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135850085
2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one
CID 135751834
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one
CID 136899036
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
N-cyclopentyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropanecarboxamide
CID 135429091
ethyl-[[(2R)-oxan-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808115
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one
CID 136991880
N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclohexanecarboxamide
CID 136767866
7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135788182

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (CID 135754002) is 2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(C[NH+]2CCC[C@H]3CCCC[C@@H]32)nc2ccccc12.
What is the InChIKey of 2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is VGKOIFXVVWYIKY-CJNGLKHVSA-O. The full InChI is InChI=1S/C18H23N3O/c22-18-14-8-2-3-9-15(14)19-17(20-18)12-21-11-5-7-13-6-1-4-10-16(13)21/h2-3,8-9,13,16H,1,4-7,10-12H2,(H,19,20,22)/p+1/t13-,16+/m1/s1.
What are the key properties of 2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 298.41 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135754002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).