[4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone

C29H49N3O2 — CID 153420654

IUPAC[4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(C(=O)C3CCC(C4CCNC5CC(C(C)(C)C)CCC54)CC3)CC2)CC1
InChIInChI=1S/C29H49N3O2/c1-28(2,3)22-9-10-24-23(11-14-30-25(24)19-22)20-5-7-21(8-6-20)26(33)31-15-17-32(18-16-31)27(34)29(4)12-13-29/h20-25,30H,5-19H2,1-4H3
InChIKeyPIUIFIPYFQCLRN-UHFFFAOYSA-N
MW471.73 g/mol
LogP4.70
Rot. Bonds3

About [4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone

[4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 153420654) has the molecular formula C29H49N3O2 and a molecular weight of 471.73 g/mol. Its IUPAC name is [4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID153420654
Molecular FormulaC29H49N3O2
Molecular Weight471.73 g/mol
Exact Mass471.38
IUPAC Name[4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(C(=O)C3CCC(C4CCNC5CC(C(C)(C)C)CCC54)CC3)CC2)CC1
InChIInChI=1S/C29H49N3O2/c1-28(2,3)22-9-10-24-23(11-14-30-25(24)19-22)20-5-7-21(8-6-20)26(33)31-15-17-32(18-16-31)27(34)29(4)12-13-29/h20-25,30H,5-19H2,1-4H3
InChIKeyPIUIFIPYFQCLRN-UHFFFAOYSA-N
XLogP4.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.73
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[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
[4-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone
CID 153420693
N-methyl-N-[3-[4-[4-(1-methylcyclopropanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]cyclopropanecarboxamide
CID 153420812
[4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420738
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(4-tert-butylcyclohexyl)methanone
CID 107159918
N-[3-[4-[4-(1-methylcyclobutanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]cyclopropanecarboxamide
CID 153420716
[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
[4-(2,5-dimethylcyclohexyl)cyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420618
(4-tert-butylpiperidin-1-yl)-piperidin-4-ylmethanone;hydrochloride
CID 119311368
(4-tert-butylcyclohexyl)-morpholin-4-ylmethanone;ethane
CID 164918983
[4-[1-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl)cyclohexyl]ethenyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone
CID 153420736
[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-cyclopropylmethanone
CID 70649001

Frequently Asked Questions

What is the IUPAC name of [4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone (CID 153420654) is [4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone is CC1(C(=O)N2CCN(C(=O)C3CCC(C4CCNC5CC(C(C)(C)C)CCC54)CC3)CC2)CC1.
What is the InChIKey of [4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is PIUIFIPYFQCLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O2/c1-28(2,3)22-9-10-24-23(11-14-30-25(24)19-22)20-5-7-21(8-6-20)26(33)31-15-17-32(18-16-31)27(34)29(4)12-13-29/h20-25,30H,5-19H2,1-4H3.
What are the key properties of [4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 471.73 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 153420654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).