[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

C23H38N4O3 — CID 153420432

IUPAC[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
SMILESO=C(C1CCC(C2CNC3CCCNC3C2)CC1)N1CCN(C(=O)C2CCO2)CC1
InChIInChI=1S/C23H38N4O3/c28-22(26-9-11-27(12-10-26)23(29)21-7-13-30-21)17-5-3-16(4-6-17)18-14-20-19(25-15-18)2-1-8-24-20/h16-21,24-25H,1-15H2
InChIKeyKYUBYFADUOGMKL-UHFFFAOYSA-N
MW418.58 g/mol
LogP0.98
Rot. Bonds3

About [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

[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 (PubChem CID 153420432) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID153420432
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name[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
SMILESO=C(C1CCC(C2CNC3CCCNC3C2)CC1)N1CCN(C(=O)C2CCO2)CC1
InChIInChI=1S/C23H38N4O3/c28-22(26-9-11-27(12-10-26)23(29)21-7-13-30-21)17-5-3-16(4-6-17)18-14-20-19(25-15-18)2-1-8-24-20/h16-21,24-25H,1-15H2
InChIKeyKYUBYFADUOGMKL-UHFFFAOYSA-N
XLogP0.98
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

cyclopentyl-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259153
oxolan-2-yl-(3-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 54885424
[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 140516044
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 120617558
cyclooctyl-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methanone
CID 97216636
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(oxolan-2-yl)methanone
CID 102679875
cyclopropyl-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]methanone;hydrochloride
CID 71888790
[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 171316896
1-[4-[1-(oxolane-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 113003827
(4-methanidylpiperazin-1-yl)-(oxolan-2-yl)methanone
CID 59620099
morpholin-4-yl(oxetan-2-yl)methanone
CID 130874953
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-4-yl)methanone
CID 102679573

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(C1CCC(C2CNC3CCCNC3C2)CC1)N1CCN(C(=O)C2CCO2)CC1.
What is the InChIKey of [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?
The InChIKey is KYUBYFADUOGMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c28-22(26-9-11-27(12-10-26)23(29)21-7-13-30-21)17-5-3-16(4-6-17)18-14-20-19(25-15-18)2-1-8-24-20/h16-21,24-25H,1-15H2.
What are the key properties of [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?
[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 has a molecular weight of 418.58 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 153420432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).