3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen

C32H63FN4O — CID 177362812

IUPAC3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen
SMILESC.C.C=C1CCC(C2=CC=C(N3CCN(CC4CCN(C)CC4)CC3)C(F)C2)CN1.C=CC(C)(C)C.CO.[H][H]
InChIInChI=1S/C23H37FN4.C6H12.CH4O.2CH4.H2/c1-18-3-4-21(16-25-18)20-5-6-23(22(24)15-20)28-13-11-27(12-14-28)17-19-7-9-26(2)10-8-19;1-5-6(2,3)4;1-2;;;/h5-6,19,21-22,25H,1,3-4,7-17H2,2H3;5H,1H2,2-4H3;2H,1H3;2*1H4;1H
InChIKeySAWVCKLXFFHEJM-UHFFFAOYSA-N
MW538.88 g/mol
LogP6.36
Rot. Bonds4

About 3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen

3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen (PubChem CID 177362812) has the molecular formula C32H63FN4O and a molecular weight of 538.88 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen.

Molecular Properties

Compound Name3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen
PubChem CID177362812
Molecular FormulaC32H63FN4O
Molecular Weight538.88 g/mol
Exact Mass538.50
IUPAC Name3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen
SMILESC.C.C=C1CCC(C2=CC=C(N3CCN(CC4CCN(C)CC4)CC3)C(F)C2)CN1.C=CC(C)(C)C.CO.[H][H]
InChIInChI=1S/C23H37FN4.C6H12.CH4O.2CH4.H2/c1-18-3-4-21(16-25-18)20-5-6-23(22(24)15-20)28-13-11-27(12-14-28)17-19-7-9-26(2)10-8-19;1-5-6(2,3)4;1-2;;;/h5-6,19,21-22,25H,1,3-4,7-17H2,2H3;5H,1H2,2-4H3;2H,1H3;2*1H4;1H
InChIKeySAWVCKLXFFHEJM-UHFFFAOYSA-N
XLogP6.36
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.88
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-Fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 177362813
(1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene
CID 143279896

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen?
The IUPAC name of 3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen (CID 177362812) is 3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen.
What is the SMILES notation for 3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen?
The canonical SMILES for 3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen is C.C.C=C1CCC(C2=CC=C(N3CCN(CC4CCN(C)CC4)CC3)C(F)C2)CN1.C=CC(C)(C)C.CO.[H][H].
What is the InChIKey of 3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen?
The InChIKey is SAWVCKLXFFHEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN4.C6H12.CH4O.2CH4.H2/c1-18-3-4-21(16-25-18)20-5-6-23(22(24)15-20)28-13-11-27(12-14-28)17-19-7-9-26(2)10-8-19;1-5-6(2,3)4;1-2;;;/h5-6,19,21-22,25H,1,3-4,7-17H2,2H3;5H,1H2,2-4H3;2H,1H3;2*1H4;1H.
What are the key properties of 3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen?
3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen has a molecular weight of 538.88 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen is sourced from PubChem (CID 177362812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).