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

C31H43ClN2O — CID 58458074

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
SMILESCC(=O)C1C=CC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1
InChIInChI=1S/C31H43ClN2O/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/t24?,25?,29?,30?,31-/m0/s1
InChIKeyNZPCXNVUTHYQRL-VEZYFBSOSA-N
MW495.15 g/mol
LogP6.46
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

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 (PubChem CID 58458074) has the molecular formula C31H43ClN2O and a molecular weight of 495.15 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.

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
PubChem CID58458074
Molecular FormulaC31H43ClN2O
Molecular Weight495.15 g/mol
Exact Mass494.31
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
SMILESCC(=O)C1C=CC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1
InChIInChI=1S/C31H43ClN2O/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/t24?,25?,29?,30?,31-/m0/s1
InChIKeyNZPCXNVUTHYQRL-VEZYFBSOSA-N
XLogP6.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.15
LogP ≤ 56.46
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 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?
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 (CID 58458074) 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.
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?
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 is CC(=O)C1C=CC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1.
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?
The InChIKey is NZPCXNVUTHYQRL-VEZYFBSOSA-N. The full InChI is InChI=1S/C31H43ClN2O/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/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?
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 has a molecular weight of 495.15 g/mol, XLogP of 6.46, 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 is sourced from PubChem (CID 58458074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).