[5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone

C30H45N5O2 — CID 163741542

IUPAC[5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
SMILESCOC1CCCCC1NC1CCN(C(=O)c2nnc(C)c(NCc3ccc(C(C)(C)C)cc3)c2C)CC1
InChIInChI=1S/C30H45N5O2/c1-20-27(31-19-22-11-13-23(14-12-22)30(3,4)5)21(2)33-34-28(20)29(36)35-17-15-24(16-18-35)32-25-9-7-8-10-26(25)37-6/h11-14,24-26,32H,7-10,15-19H2,1-6H3,(H,31,34)
InChIKeyLIEXRHZOFHKMCY-UHFFFAOYSA-N
MW507.72 g/mol
LogP5.15
Rot. Bonds7

About [5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone

[5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone (PubChem CID 163741542) has the molecular formula C30H45N5O2 and a molecular weight of 507.72 g/mol. Its IUPAC name is [5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
PubChem CID163741542
Molecular FormulaC30H45N5O2
Molecular Weight507.72 g/mol
Exact Mass507.36
IUPAC Name[5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
SMILESCOC1CCCCC1NC1CCN(C(=O)c2nnc(C)c(NCc3ccc(C(C)(C)C)cc3)c2C)CC1
InChIInChI=1S/C30H45N5O2/c1-20-27(31-19-22-11-13-23(14-12-22)30(3,4)5)21(2)33-34-28(20)29(36)35-17-15-24(16-18-35)32-25-9-7-8-10-26(25)37-6/h11-14,24-26,32H,7-10,15-19H2,1-6H3,(H,31,34)
InChIKeyLIEXRHZOFHKMCY-UHFFFAOYSA-N
XLogP5.15
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

(6-benzyl-5-methylpyrimidin-4-yl)-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
CID 158470513
[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 148577546
N-[1-[1-[5-[(4-tert-butylphenyl)methylamino]-6-methoxy-4-methylpyridazine-3-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 54760315
[5-(ethylamino)-6-methoxy-4-methylpyridazin-3-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 123548689
2-methoxy-1-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]ethanone
CID 43791436
cyclopropyl-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
CID 43791479
[6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone
CID 158955933
(6-benzyl-5-methylpyrimidin-4-yl)-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-[5-methyl-6-[(3-methylphenyl)methyl]pyrimidin-4-yl]methanone;[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-[5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1R,2S)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
CID 158470512
[6-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]-[4-[[(1R,2R)-2-methoxycyclohexyl]methyl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[4-[[(1R,2S)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
CID 161364624
[6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 123541859
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone
CID 58035103
4-[[[(1R,2R)-2-methoxycyclopentyl]carbamoylamino]methyl]benzoic acid
CID 122016522

Frequently Asked Questions

What is the IUPAC name of [5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone?
The IUPAC name of [5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone (CID 163741542) is [5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for [5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone?
The canonical SMILES for [5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone is COC1CCCCC1NC1CCN(C(=O)c2nnc(C)c(NCc3ccc(C(C)(C)C)cc3)c2C)CC1.
What is the InChIKey of [5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone?
The InChIKey is LIEXRHZOFHKMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O2/c1-20-27(31-19-22-11-13-23(14-12-22)30(3,4)5)21(2)33-34-28(20)29(36)35-17-15-24(16-18-35)32-25-9-7-8-10-26(25)37-6/h11-14,24-26,32H,7-10,15-19H2,1-6H3,(H,31,34).
What are the key properties of [5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone?
[5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone has a molecular weight of 507.72 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-tert-butylphenyl)methylamino]-4,6-dimethylpyridazin-3-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 163741542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).