[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone

C29H54N6O2 — CID 140515820

IUPAC[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone
SMILESCOC1CCC(C2CNC(NC3CCCC(C(=O)N4CCN(CCCN5CCCC5)CC4)C3)NC2)CC1
InChIInChI=1S/C29H54N6O2/c1-37-27-10-8-23(9-11-27)25-21-30-29(31-22-25)32-26-7-4-6-24(20-26)28(36)35-18-16-34(17-19-35)15-5-14-33-12-2-3-13-33/h23-27,29-32H,2-22H2,1H3
InChIKeyAKYRRPYFDPLQEM-UHFFFAOYSA-N
MW518.79 g/mol
LogP2.06
Rot. Bonds9

About [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone

[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone (PubChem CID 140515820) has the molecular formula C29H54N6O2 and a molecular weight of 518.79 g/mol. Its IUPAC name is [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone
PubChem CID140515820
Molecular FormulaC29H54N6O2
Molecular Weight518.79 g/mol
Exact Mass518.43
IUPAC Name[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone
SMILESCOC1CCC(C2CNC(NC3CCCC(C(=O)N4CCN(CCCN5CCCC5)CC4)C3)NC2)CC1
InChIInChI=1S/C29H54N6O2/c1-37-27-10-8-23(9-11-27)25-21-30-29(31-22-25)32-26-7-4-6-24(20-26)28(36)35-18-16-34(17-19-35)15-5-14-33-12-2-3-13-33/h23-27,29-32H,2-22H2,1H3
InChIKeyAKYRRPYFDPLQEM-UHFFFAOYSA-N
XLogP2.06
TPSA72.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.79
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 140515949
methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 140515748
(4,4-dimethyl-1,3-oxazolidin-3-yl)-[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methanone
CID 140515889
[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 140516044
1-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexanecarbonyl]piperidine-4-carboxamide
CID 140515803
methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate
CID 140516012
5-(4-methoxycyclohexyl)-N-[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]-1,3-diazinan-2-amine
CID 140515870
ethyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate
CID 140516163
N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine
CID 140515824
N-(2-amino-2-oxoethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140516046
N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 140515848
cyclobutyl-(4-pentylpiperazin-1-yl)methanone
CID 113075121

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone (CID 140515820) is [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone is COC1CCC(C2CNC(NC3CCCC(C(=O)N4CCN(CCCN5CCCC5)CC4)C3)NC2)CC1.
What is the InChIKey of [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone?
The InChIKey is AKYRRPYFDPLQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N6O2/c1-37-27-10-8-23(9-11-27)25-21-30-29(31-22-25)32-26-7-4-6-24(20-26)28(36)35-18-16-34(17-19-35)15-5-14-33-12-2-3-13-33/h23-27,29-32H,2-22H2,1H3.
What are the key properties of [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone?
[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone has a molecular weight of 518.79 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 140515820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).