[(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

C24H39N3O4 — CID 162454840

IUPAC[(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
SMILESCC1CCC2NC(C3CCC(C(=O)N4CCN(C(=O)C5(O)CC5)[C@@H](C)C4)CC3)OC2C1
InChIInChI=1S/C24H39N3O4/c1-15-3-8-19-20(13-15)31-21(25-19)17-4-6-18(7-5-17)22(28)26-11-12-27(16(2)14-26)23(29)24(30)9-10-24/h15-21,25,30H,3-14H2,1-2H3/t15?,16-,17?,18?,19?,20?,21?/m0/s1
InChIKeyUWGSEXQRTFSSDA-FSKQPPNESA-N
MW433.59 g/mol
LogP1.88
Rot. Bonds3

About [(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

[(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 (PubChem CID 162454840) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162454840
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Name[(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
SMILESCC1CCC2NC(C3CCC(C(=O)N4CCN(C(=O)C5(O)CC5)[C@@H](C)C4)CC3)OC2C1
InChIInChI=1S/C24H39N3O4/c1-15-3-8-19-20(13-15)31-21(25-19)17-4-6-18(7-5-17)22(28)26-11-12-27(16(2)14-26)23(29)24(30)9-10-24/h15-21,25,30H,3-14H2,1-2H3/t15?,16-,17?,18?,19?,20?,21?/m0/s1
InChIKeyUWGSEXQRTFSSDA-FSKQPPNESA-N
XLogP1.88
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[4-(2,5-dimethylcyclohexyl)cyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420618
[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420589
(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
[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)cyclohexyl]cyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 163690376
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)cyclohexyl]methanone
CID 153420588
cyclopropyl-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427815
N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide
CID 2420422
2-(azetidin-3-yl)-N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]acetamide
CID 140845379
cyclopropyl-(3,4-dimethylpiperidin-1-yl)methanone
CID 21061776
4-(3,4-dimethylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63783353
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone
CID 153440540
cyclopropyl-[(1R,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 97181337

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1CCC2NC(C3CCC(C(=O)N4CCN(C(=O)C5(O)CC5)[C@@H](C)C4)CC3)OC2C1.
What is the InChIKey of [(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?
The InChIKey is UWGSEXQRTFSSDA-FSKQPPNESA-N. The full InChI is InChI=1S/C24H39N3O4/c1-15-3-8-19-20(13-15)31-21(25-19)17-4-6-18(7-5-17)22(28)26-11-12-27(16(2)14-26)23(29)24(30)9-10-24/h15-21,25,30H,3-14H2,1-2H3/t15?,16-,17?,18?,19?,20?,21?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 433.59 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162454840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).