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

C57H66N4O3 — CID 68880454

IUPAC[3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESCc1cccc(C2=CC(C3CCCNC3)C(CCN)(C(=O)C3(CCN)C=C(C(=O)c4ccccc4)C(c4cccc(C)c4C)=CC3C3CCCNC3)C=C2C(=O)c2ccccc2)c1C
InChIInChI=1S/C57H66N4O3/c1-37-15-11-23-45(39(37)3)47-31-51(43-21-13-29-60-35-43)56(25-27-58,33-49(47)53(62)41-17-7-5-8-18-41)55(64)57(26-28-59)34-50(54(63)42-19-9-6-10-20-42)48(46-24-12-16-38(2)40(46)4)32-52(57)44-22-14-30-61-36-44/h5-12,15-20,23-24,31-34,43-44,51-52,60-61H,13-14,21-22,25-30,35-36,58-59H2,1-4H3
InChIKeyGPEZXNKVRFJJPX-UHFFFAOYSA-N
MW855.18 g/mol
LogP9.50
Rot. Bonds14

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

[3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone (PubChem CID 68880454) has the molecular formula C57H66N4O3 and a molecular weight of 855.18 g/mol. Its IUPAC name is [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone
PubChem CID68880454
Molecular FormulaC57H66N4O3
Molecular Weight855.18 g/mol
Exact Mass854.51
IUPAC Name[3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESCc1cccc(C2=CC(C3CCCNC3)C(CCN)(C(=O)C3(CCN)C=C(C(=O)c4ccccc4)C(c4cccc(C)c4C)=CC3C3CCCNC3)C=C2C(=O)c2ccccc2)c1C
InChIInChI=1S/C57H66N4O3/c1-37-15-11-23-45(39(37)3)47-31-51(43-21-13-29-60-35-43)56(25-27-58,33-49(47)53(62)41-17-7-5-8-18-41)55(64)57(26-28-59)34-50(54(63)42-19-9-6-10-20-42)48(46-24-12-16-38(2)40(46)4)32-52(57)44-22-14-30-61-36-44/h5-12,15-20,23-24,31-34,43-44,51-52,60-61H,13-14,21-22,25-30,35-36,58-59H2,1-4H3
InChIKeyGPEZXNKVRFJJPX-UHFFFAOYSA-N
XLogP9.50
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.18
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone?
The IUPAC name of [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone (CID 68880454) is [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone?
The canonical SMILES for [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone is Cc1cccc(C2=CC(C3CCCNC3)C(CCN)(C(=O)C3(CCN)C=C(C(=O)c4ccccc4)C(c4cccc(C)c4C)=CC3C3CCCNC3)C=C2C(=O)c2ccccc2)c1C.
What is the InChIKey of [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone?
The InChIKey is GPEZXNKVRFJJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66N4O3/c1-37-15-11-23-45(39(37)3)47-31-51(43-21-13-29-60-35-43)56(25-27-58,33-49(47)53(62)41-17-7-5-8-18-41)55(64)57(26-28-59)34-50(54(63)42-19-9-6-10-20-42)48(46-24-12-16-38(2)40(46)4)32-52(57)44-22-14-30-61-36-44/h5-12,15-20,23-24,31-34,43-44,51-52,60-61H,13-14,21-22,25-30,35-36,58-59H2,1-4H3.
What are the key properties of [3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone?
[3-(2-aminoethyl)-3-[1-(2-aminoethyl)-3-benzoyl-4-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone has a molecular weight of 855.18 g/mol, XLogP of 9.50, 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-(2,3-dimethylphenyl)-6-piperidin-3-ylcyclohexa-2,4-diene-1-carbonyl]-6-(2,3-dimethylphenyl)-4-piperidin-3-ylcyclohexa-1,5-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 68880454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).