[3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone

C55H62N4O3 — CID 68882443

IUPAC[3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESCc1ccc(C2=CC(C3CCCNC3)C(CCN)(C(=O)C3(CCN)C=C(C(=O)c4ccccc4)C(c4ccc(C)cc4)=CC3C3CCCNC3)C=C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C55H62N4O3/c1-37-17-21-39(22-18-37)45-31-49(43-15-9-29-58-35-43)54(25-27-56,33-47(45)51(60)41-11-5-3-6-12-41)53(62)55(26-28-57)34-48(52(61)42-13-7-4-8-14-42)46(40-23-19-38(2)20-24-40)32-50(55)44-16-10-30-59-36-44/h3-8,11-14,17-24,31-34,43-44,49-50,58-59H,9-10,15-16,25-30,35-36,56-57H2,1-2H3
InChIKeyXEQUTLIUEHDSCN-UHFFFAOYSA-N
MW827.13 g/mol
LogP8.89
Rot. Bonds14

About [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone

[3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone (PubChem CID 68882443) has the molecular formula C55H62N4O3 and a molecular weight of 827.13 g/mol. Its IUPAC name is [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone
PubChem CID68882443
Molecular FormulaC55H62N4O3
Molecular Weight827.13 g/mol
Exact Mass826.48
IUPAC Name[3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESCc1ccc(C2=CC(C3CCCNC3)C(CCN)(C(=O)C3(CCN)C=C(C(=O)c4ccccc4)C(c4ccc(C)cc4)=CC3C3CCCNC3)C=C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C55H62N4O3/c1-37-17-21-39(22-18-37)45-31-49(43-15-9-29-58-35-43)54(25-27-56,33-47(45)51(60)41-11-5-3-6-12-41)53(62)55(26-28-57)34-48(52(61)42-13-7-4-8-14-42)46(40-23-19-38(2)20-24-40)32-50(55)44-16-10-30-59-36-44/h3-8,11-14,17-24,31-34,43-44,49-50,58-59H,9-10,15-16,25-30,35-36,56-57H2,1-2H3
InChIKeyXEQUTLIUEHDSCN-UHFFFAOYSA-N
XLogP8.89
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.13
LogP ≤ 58.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone?
The IUPAC name of [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone (CID 68882443) is [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone?
The canonical SMILES for [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone is Cc1ccc(C2=CC(C3CCCNC3)C(CCN)(C(=O)C3(CCN)C=C(C(=O)c4ccccc4)C(c4ccc(C)cc4)=CC3C3CCCNC3)C=C2C(=O)c2ccccc2)cc1.
What is the InChIKey of [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone?
The InChIKey is XEQUTLIUEHDSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62N4O3/c1-37-17-21-39(22-18-37)45-31-49(43-15-9-29-58-35-43)54(25-27-56,33-47(45)51(60)41-11-5-3-6-12-41)53(62)55(26-28-57)34-48(52(61)42-13-7-4-8-14-42)46(40-23-19-38(2)20-24-40)32-50(55)44-16-10-30-59-36-44/h3-8,11-14,17-24,31-34,43-44,49-50,58-59H,9-10,15-16,25-30,35-36,56-57H2,1-2H3.
What are the key properties of [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone?
[3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone has a molecular weight of 827.13 g/mol, XLogP of 8.89, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(4-methylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(4-methylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 68882443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).