(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone

C25H44N6O2 — CID 140541869

IUPAC(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(C1CCC2NC(C3CCCCC3)OC2C1)N1CC(N2CCN(C3NCCCN3)CC2)C1
InChIInChI=1S/C25H44N6O2/c32-24(19-7-8-21-22(15-19)33-23(28-21)18-5-2-1-3-6-18)31-16-20(17-31)29-11-13-30(14-12-29)25-26-9-4-10-27-25/h18-23,25-28H,1-17H2
InChIKeyDQAFZQCKQFFBAH-UHFFFAOYSA-N
MW460.67 g/mol
LogP0.74
Rot. Bonds4

About (2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone

(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 140541869) has the molecular formula C25H44N6O2 and a molecular weight of 460.67 g/mol. Its IUPAC name is (2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID140541869
Molecular FormulaC25H44N6O2
Molecular Weight460.67 g/mol
Exact Mass460.35
IUPAC Name(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(C1CCC2NC(C3CCCCC3)OC2C1)N1CC(N2CCN(C3NCCCN3)CC2)C1
InChIInChI=1S/C25H44N6O2/c32-24(19-7-8-21-22(15-19)33-23(28-21)18-5-2-1-3-6-18)31-16-20(17-31)29-11-13-30(14-12-29)25-26-9-4-10-27-25/h18-23,25-28H,1-17H2
InChIKeyDQAFZQCKQFFBAH-UHFFFAOYSA-N
XLogP0.74
TPSA72.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-cyclooctylmethanone
CID 102679761
[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]methanone
CID 162454840
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-methylpiperidin-4-yl)methanone
CID 106740019
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(azepan-2-yl)methanone
CID 64563235
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[(2R)-piperidin-2-yl]methanone;dihydrochloride
CID 119868312
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(pyrrolidin-2-yl)methanone;dihydrochloride
CID 119868355
azepan-2-yl-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 64563256
[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 112815528
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(piperidin-2-yl)methanone
CID 119326244
azepan-2-yl-(4-cyclopentylpiperazin-1-yl)methanone
CID 64570539
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
[(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 (2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of (2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone (CID 140541869) is (2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for (2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(C1CCC2NC(C3CCCCC3)OC2C1)N1CC(N2CCN(C3NCCCN3)CC2)C1.
What is the InChIKey of (2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is DQAFZQCKQFFBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O2/c32-24(19-7-8-21-22(15-19)33-23(28-21)18-5-2-1-3-6-18)31-16-20(17-31)29-11-13-30(14-12-29)25-26-9-4-10-27-25/h18-23,25-28H,1-17H2.
What are the key properties of (2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone?
(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 460.67 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-6-yl)-[3-[4-(1,3-diazinan-2-yl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 140541869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).