2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

C22H28N3O2+ — CID 135608538

IUPAC2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(C[NH+]2CCOCC2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H27N3O2/c26-21-19-20(23-18(24-21)15-25-10-12-27-13-11-25)17-7-3-2-6-16(17)14-22(19)8-4-1-5-9-22/h2-3,6-7H,1,4-5,8-15H2,(H,23,24,26)/p+1
InChIKeyUDMSFSIUHGFVPM-UHFFFAOYSA-O
MW366.49 g/mol
LogP1.61
Rot. Bonds2

About 2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 135608538) has the molecular formula C22H28N3O2+ and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID135608538
Molecular FormulaC22H28N3O2+
Molecular Weight366.49 g/mol
Exact Mass366.22
IUPAC Name2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(C[NH+]2CCOCC2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H27N3O2/c26-21-19-20(23-18(24-21)15-25-10-12-27-13-11-25)17-7-3-2-6-16(17)14-22(19)8-4-1-5-9-22/h2-3,6-7H,1,4-5,8-15H2,(H,23,24,26)/p+1
InChIKeyUDMSFSIUHGFVPM-UHFFFAOYSA-O
XLogP1.61
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one with MolForge

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Related Compounds

2-[(Dimethylamino)methyl]-5,5-diethyl-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135400164
2-methyl-N-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)benzamide
CID 122179719
2-(Diethylaminomethyl)-4-spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]one
CID 135450618
2-Diethylaminomethyl-5,5-diethyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
CID 135516039
2-[(diethylamino)methyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CID 135410709
2-[(Dimethylamino)methyl]-4-spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]one
CID 135449502
2-(Piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135441854
2-{[bis(2-hydroxyethyl)amino]methyl}-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 135449533
5,5-Dimethyl-2-(morpholin-4-ylmethyl)-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135465168
2-[(Dimethylamino)methyl]-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135500927
5,5-Diethyl-2-(morpholin-4-ylmethyl)-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135511520
2-(piperidin-1-ylmethyl)-6H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-ol
CID 135449531

Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 135608538) is 2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is O=c1[nH]c(C[NH+]2CCOCC2)nc2c1C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is UDMSFSIUHGFVPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O2/c26-21-19-20(23-18(24-21)15-25-10-12-27-13-11-25)17-7-3-2-6-16(17)14-22(19)8-4-1-5-9-22/h2-3,6-7H,1,4-5,8-15H2,(H,23,24,26)/p+1.
What are the key properties of 2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 366.49 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 135608538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).