1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate

C31H47ClN2O3 — CID 159930648

IUPAC1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate
SMILESCC(=O)C1C=CC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1.O.O
InChIInChI=1S/C31H43ClN2O.2H2O/c1-22(2)31(21-34-17-15-26(16-18-34)25-11-13-28(32)14-12-25)33-20-24-7-6-8-27(19-24)30-10-5-4-9-29(30)23(3)35;;/h4-6,8-11,13-14,19,22,24-26,29-31,33H,7,12,15-18,20-21H2,1-3H3;2*1H2/t24?,25?,29?,30?,31-;;/m0../s1
InChIKeyTZIWQSRHHDKUNW-SIYDTOQYSA-N
MW531.18 g/mol
LogP4.81
Rot. Bonds9

About 1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate

1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate (PubChem CID 159930648) has the molecular formula C31H47ClN2O3 and a molecular weight of 531.18 g/mol. Its IUPAC name is 1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate.

Molecular Properties

Compound Name1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate
PubChem CID159930648
Molecular FormulaC31H47ClN2O3
Molecular Weight531.18 g/mol
Exact Mass530.33
IUPAC Name1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate
SMILESCC(=O)C1C=CC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1.O.O
InChIInChI=1S/C31H43ClN2O.2H2O/c1-22(2)31(21-34-17-15-26(16-18-34)25-11-13-28(32)14-12-25)33-20-24-7-6-8-27(19-24)30-10-5-4-9-29(30)23(3)35;;/h4-6,8-11,13-14,19,22,24-26,29-31,33H,7,12,15-18,20-21H2,1-3H3;2*1H2/t24?,25?,29?,30?,31-;;/m0../s1
InChIKeyTZIWQSRHHDKUNW-SIYDTOQYSA-N
XLogP4.81
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.18
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate?
The IUPAC name of 1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate (CID 159930648) is 1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate.
What is the SMILES notation for 1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate?
The canonical SMILES for 1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate is CC(=O)C1C=CC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1.O.O.
What is the InChIKey of 1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate?
The InChIKey is TZIWQSRHHDKUNW-SIYDTOQYSA-N. The full InChI is InChI=1S/C31H43ClN2O.2H2O/c1-22(2)31(21-34-17-15-26(16-18-34)25-11-13-28(32)14-12-25)33-20-24-7-6-8-27(19-24)30-10-5-4-9-29(30)23(3)35;;/h4-6,8-11,13-14,19,22,24-26,29-31,33H,7,12,15-18,20-21H2,1-3H3;2*1H2/t24?,25?,29?,30?,31-;;/m0../s1.
What are the key properties of 1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate?
1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate has a molecular weight of 531.18 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]ethanone;dihydrate is sourced from PubChem (CID 159930648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).