(11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one

C28H33N5O — CID 53340253

IUPAC(11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
SMILESCN1CCN(Cc2ccc([C@@H]3NC4CCCc5c4c(n[nH]c5=O)[C@H]3c3ccccc3)cc2)CC1
InChIInChI=1S/C28H33N5O/c1-32-14-16-33(17-15-32)18-19-10-12-21(13-11-19)26-24(20-6-3-2-4-7-20)27-25-22(28(34)31-30-27)8-5-9-23(25)29-26/h2-4,6-7,10-13,23-24,26,29H,5,8-9,14-18H2,1H3,(H,31,34)/t23?,24-,26-/m0/s1
InChIKeyTVOZEAMLALGRRY-VNNQTNQMSA-N
MW455.61 g/mol
LogP3.37
Rot. Bonds4

About (11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one

(11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one (PubChem CID 53340253) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is (11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one.

Molecular Properties

Compound Name(11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
PubChem CID53340253
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name(11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
SMILESCN1CCN(Cc2ccc([C@@H]3NC4CCCc5c4c(n[nH]c5=O)[C@H]3c3ccccc3)cc2)CC1
InChIInChI=1S/C28H33N5O/c1-32-14-16-33(17-15-32)18-19-10-12-21(13-11-19)26-24(20-6-3-2-4-7-20)27-25-22(28(34)31-30-27)8-5-9-23(25)29-26/h2-4,6-7,10-13,23-24,26,29H,5,8-9,14-18H2,1H3,(H,31,34)/t23?,24-,26-/m0/s1
InChIKeyTVOZEAMLALGRRY-VNNQTNQMSA-N
XLogP3.37
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one with MolForge

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Related Compounds

11-[4-[(dimethylamino)methyl]phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
CID 53340717
12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
CID 53340837
11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-6-methyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
CID 53340476
4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69047856
5-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-phenylmethoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrazole
CID 134063719
(3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one
CID 143501472
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
4-[2-(4-methylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 66965939
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
3-[[4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-5-phenyl-1H-pyridin-2-one
CID 92608687

Frequently Asked Questions

What is the IUPAC name of (11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The IUPAC name of (11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one (CID 53340253) is (11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one.
What is the SMILES notation for (11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The canonical SMILES for (11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one is CN1CCN(Cc2ccc([C@@H]3NC4CCCc5c4c(n[nH]c5=O)[C@H]3c3ccccc3)cc2)CC1.
What is the InChIKey of (11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The InChIKey is TVOZEAMLALGRRY-VNNQTNQMSA-N. The full InChI is InChI=1S/C28H33N5O/c1-32-14-16-33(17-15-32)18-19-10-12-21(13-11-19)26-24(20-6-3-2-4-7-20)27-25-22(28(34)31-30-27)8-5-9-23(25)29-26/h2-4,6-7,10-13,23-24,26,29H,5,8-9,14-18H2,1H3,(H,31,34)/t23?,24-,26-/m0/s1.
What are the key properties of (11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
(11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one has a molecular weight of 455.61 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12S)-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-12-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one is sourced from PubChem (CID 53340253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).