4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one

C18H32ClN5O — CID 168818606

IUPAC4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
SMILESCC1CCCCC1CN1CNC2CN(C3CNNC(=O)C3Cl)CCC21
InChIInChI=1S/C18H32ClN5O/c1-12-4-2-3-5-13(12)9-24-11-20-14-10-23(7-6-15(14)24)16-8-21-22-18(25)17(16)19/h12-17,20-21H,2-11H2,1H3,(H,22,25)
InChIKeyOPBSFTVHLZVWPV-UHFFFAOYSA-N
MW369.94 g/mol
LogP0.73
Rot. Bonds3

About 4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one

4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one (PubChem CID 168818606) has the molecular formula C18H32ClN5O and a molecular weight of 369.94 g/mol. Its IUPAC name is 4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
PubChem CID168818606
Molecular FormulaC18H32ClN5O
Molecular Weight369.94 g/mol
Exact Mass369.23
IUPAC Name4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
SMILESCC1CCCCC1CN1CNC2CN(C3CNNC(=O)C3Cl)CCC21
InChIInChI=1S/C18H32ClN5O/c1-12-4-2-3-5-13(12)9-24-11-20-14-10-23(7-6-15(14)24)16-8-21-22-18(25)17(16)19/h12-17,20-21H,2-11H2,1H3,(H,22,25)
InChIKeyOPBSFTVHLZVWPV-UHFFFAOYSA-N
XLogP0.73
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one with MolForge

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Related Compounds

4-chloro-5-[1-[2-(trifluoromethyl)piperidin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
CID 138484226
5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile
CID 168818586
4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
CID 168818777
4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one
CID 168818910
4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
CID 138484483
1-[(2-methylcyclohexyl)methyl]-2-piperidin-2-ylpiperidine
CID 163172242
4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one
CID 168818865
4-(5-cyclohexyloxy-6-oxodiazinan-4-yl)-1-[(2-methylcyclohexyl)methyl]piperazin-2-one
CID 168818767
4-chloro-5-[1-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
CID 142546743
1-[(2-methylcyclohexyl)methyl]-4-(5-morpholin-4-yl-6-oxodiazinan-4-yl)piperazin-2-one
CID 168818618
4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
CID 168818852
(5R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]-5-methylpiperazin-2-one
CID 147782168

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one?
The IUPAC name of 4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one (CID 168818606) is 4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one.
What is the SMILES notation for 4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one?
The canonical SMILES for 4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one is CC1CCCCC1CN1CNC2CN(C3CNNC(=O)C3Cl)CCC21.
What is the InChIKey of 4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one?
The InChIKey is OPBSFTVHLZVWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32ClN5O/c1-12-4-2-3-5-13(12)9-24-11-20-14-10-23(7-6-15(14)24)16-8-21-22-18(25)17(16)19/h12-17,20-21H,2-11H2,1H3,(H,22,25).
What are the key properties of 4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one?
4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one has a molecular weight of 369.94 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one is sourced from PubChem (CID 168818606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).