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

C27H47N5O4 — CID 140516044

IUPAC[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
SMILESCOC1CCC(C2CNC(NC3CCC(C(=O)N4CCN(C(=O)C5CCCO5)CC4)CC3)NC2)CC1
InChIInChI=1S/C27H47N5O4/c1-35-23-10-6-19(7-11-23)21-17-28-27(29-18-21)30-22-8-4-20(5-9-22)25(33)31-12-14-32(15-13-31)26(34)24-3-2-16-36-24/h19-24,27-30H,2-18H2,1H3
InChIKeyCUGHUGZSEUBESS-UHFFFAOYSA-N
MW505.70 g/mol
LogP1.28
Rot. Bonds6

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

[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 140516044) has the molecular formula C27H47N5O4 and a molecular weight of 505.70 g/mol. Its IUPAC name is [4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
PubChem CID140516044
Molecular FormulaC27H47N5O4
Molecular Weight505.70 g/mol
Exact Mass505.36
IUPAC Name[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
SMILESCOC1CCC(C2CNC(NC3CCC(C(=O)N4CCN(C(=O)C5CCCO5)CC4)CC3)NC2)CC1
InChIInChI=1S/C27H47N5O4/c1-35-23-10-6-19(7-11-23)21-17-28-27(29-18-21)30-22-8-4-20(5-9-22)25(33)31-12-14-32(15-13-31)26(34)24-3-2-16-36-24/h19-24,27-30H,2-18H2,1H3
InChIKeyCUGHUGZSEUBESS-UHFFFAOYSA-N
XLogP1.28
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.70
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexanecarbonyl]piperidine-4-carboxamide
CID 140515803
[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 140515949
[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone
CID 140515820
methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 140515748
N-(2-amino-2-oxoethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140516046
(4,4-dimethyl-1,3-oxazolidin-3-yl)-[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methanone
CID 140515889
cyclooctyl-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methanone
CID 97216636
1-[4-[1-(oxolane-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 113003827
N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 140515848
azepan-1-yl-(4-methoxycyclohexyl)methanone
CID 112530492
[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-3-yl)cyclohexyl]-[4-(oxetane-2-carbonyl)piperazin-1-yl]methanone
CID 153420432
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 120617558

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone (CID 140516044) is [4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone is COC1CCC(C2CNC(NC3CCC(C(=O)N4CCN(C(=O)C5CCCO5)CC4)CC3)NC2)CC1.
What is the InChIKey of [4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is CUGHUGZSEUBESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N5O4/c1-35-23-10-6-19(7-11-23)21-17-28-27(29-18-21)30-22-8-4-20(5-9-22)25(33)31-12-14-32(15-13-31)26(34)24-3-2-16-36-24/h19-24,27-30H,2-18H2,1H3.
What are the key properties of [4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone?
[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 505.70 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 140516044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).