8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine

C18H33ClN4O — CID 164754420

IUPAC8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine
SMILESClC1CCC(C2NNC(NCC3CCCO3)C3CCCNC32)CC1
InChIInChI=1S/C18H33ClN4O/c19-13-7-5-12(6-8-13)16-17-15(4-1-9-20-17)18(23-22-16)21-11-14-3-2-10-24-14/h12-18,20-23H,1-11H2
InChIKeyCCDMNMJJWPFBCK-UHFFFAOYSA-N
MW356.94 g/mol
LogP1.72
Rot. Bonds4

About 8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine

8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine (PubChem CID 164754420) has the molecular formula C18H33ClN4O and a molecular weight of 356.94 g/mol. Its IUPAC name is 8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

Compound Name8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine
PubChem CID164754420
Molecular FormulaC18H33ClN4O
Molecular Weight356.94 g/mol
Exact Mass356.23
IUPAC Name8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine
SMILESClC1CCC(C2NNC(NCC3CCCO3)C3CCCNC32)CC1
InChIInChI=1S/C18H33ClN4O/c19-13-7-5-12(6-8-13)16-17-15(4-1-9-20-17)18(23-22-16)21-11-14-3-2-10-24-14/h12-18,20-23H,1-11H2
InChIKeyCCDMNMJJWPFBCK-UHFFFAOYSA-N
XLogP1.72
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.94
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine with MolForge

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)cyclohexyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-4-amine
CID 164754438
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[3,4-d]pyridazin-1-amine
CID 167041315
7-(4-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydrofuro[2,3-d]pyridazin-4-amine
CID 167041330
N-(oxan-2-ylmethyl)-2-piperidin-2-ylcyclopentan-1-amine
CID 79544731
N-(oxolan-2-ylmethyl)piperidine-2-carboxamide
CID 18072457
N-(oxolan-2-ylmethyl)azetidine-2-carboxamide
CID 130964235
(3R)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 81123197
N-(oxolan-2-ylmethyl)-2-piperidin-2-ylacetamide
CID 43151298
3-(oxolan-2-ylmethylamino)cyclobutane-1-carboxylic acid
CID 117027700
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
1-N-methyl-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-diamine
CID 117027418
2-chloro-N-(oxolan-2-ylmethyl)acetamide;hydrochloride
CID 143235594

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine?
The IUPAC name of 8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine (CID 164754420) is 8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine.
What is the SMILES notation for 8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine?
The canonical SMILES for 8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine is ClC1CCC(C2NNC(NCC3CCCO3)C3CCCNC32)CC1.
What is the InChIKey of 8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine?
The InChIKey is CCDMNMJJWPFBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClN4O/c19-13-7-5-12(6-8-13)16-17-15(4-1-9-20-17)18(23-22-16)21-11-14-3-2-10-24-14/h12-18,20-23H,1-11H2.
What are the key properties of 8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine?
8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine has a molecular weight of 356.94 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorocyclohexyl)-N-(oxolan-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydropyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 164754420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).