10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C29H27N3O2 — CID 4232953

IUPAC10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=C(c1cc2cccc3c2n(c1=O)CC3)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H27N3O2/c33-28(25-20-24-13-7-12-23-14-15-32(27(23)24)29(25)34)31-18-16-30(17-19-31)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,20,26H,14-19H2
InChIKeyJGFWJTLJYGMCTC-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.11
Rot. Bonds4

About 10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 4232953) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID4232953
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=C(c1cc2cccc3c2n(c1=O)CC3)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H27N3O2/c33-28(25-20-24-13-7-12-23-14-15-32(27(23)24)29(25)34)31-18-16-30(17-19-31)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,20,26H,14-19H2
InChIKeyJGFWJTLJYGMCTC-UHFFFAOYSA-N
XLogP4.11
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 1343328
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one
CID 34116911
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
3-(4-benzhydrylpiperazine-1-carbonyl)-1-[(4-methylphenyl)methyl]-1,8-naphthyridin-2-one
CID 43995937
(4-benzhydrylpiperazin-1-yl)-(1H-indol-2-yl)methanone
CID 4231166
(4-benzhydrylpiperazin-1-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanone
CID 2738415
(4-benzhydrylpiperazin-1-yl)-(3,5-difluorophenyl)methanone
CID 9337064
(2-fluorophenyl)-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100028
(4-benzhydrylpiperazin-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 29262916

Frequently Asked Questions

What is the IUPAC name of 10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of 10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 4232953) is 10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for 10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for 10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is O=C(c1cc2cccc3c2n(c1=O)CC3)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is JGFWJTLJYGMCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c33-28(25-20-24-13-7-12-23-14-15-32(27(23)24)29(25)34)31-18-16-30(17-19-31)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,20,26H,14-19H2.
What are the key properties of 10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 449.55 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 4232953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).