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

C26H28N4O — CID 53340837

IUPAC12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
SMILESO=c1[nH]nc2c3c1CCCC3NC(c1ccccc1)C2c1cccc(CNC2CC2)c1
InChIInChI=1S/C26H28N4O/c31-26-20-10-5-11-21-23(20)25(29-30-26)22(24(28-21)17-7-2-1-3-8-17)18-9-4-6-16(14-18)15-27-19-12-13-19/h1-4,6-9,14,19,21-22,24,27-28H,5,10-13,15H2,(H,30,31)
InChIKeyIEZPYQVIDDPOJU-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.88
Rot. Bonds5

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

12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one (PubChem CID 53340837) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one.

Molecular Properties

Compound Name12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
PubChem CID53340837
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
SMILESO=c1[nH]nc2c3c1CCCC3NC(c1ccccc1)C2c1cccc(CNC2CC2)c1
InChIInChI=1S/C26H28N4O/c31-26-20-10-5-11-21-23(20)25(29-30-26)22(24(28-21)17-7-2-1-3-8-17)18-9-4-6-16(14-18)15-27-19-12-13-19/h1-4,6-9,14,19,21-22,24,27-28H,5,10-13,15H2,(H,30,31)
InChIKeyIEZPYQVIDDPOJU-UHFFFAOYSA-N
XLogP3.88
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 12-[3-[(cyclopropylamino)methyl]phenyl]-11-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

(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
11,12-bis(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
CID 53340720
12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one
CID 53339696
4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde
CID 158124527
5-[(cyclopropylamino)methyl]-3-phenyl-1H-pyridazin-6-one
CID 82445384
N-[(3-cyclopropylphenyl)methyl]cyclopentanamine
CID 79979605
N-[(3-piperidin-3-ylphenyl)methyl]cyclopropanamine
CID 116988705
12-[3-[(dimethylamino)methyl]phenyl]-7-methyl-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 144538057
N-[3-[(cyclopropylamino)methyl]phenyl]-5-(3-phenylphenyl)-1H-pyrazol-3-amine
CID 91506079
N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine;hydrochloride
CID 166520360
3-[3-[(cyclopropylamino)methyl]phenyl]-1H-indazole-5-carboxylic acid
CID 69422030
benzene;N-benzylcyclohexanamine
CID 142622843

Frequently Asked Questions

What is the IUPAC name of 12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The IUPAC name of 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) is 12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one.
What is the SMILES notation for 12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The canonical SMILES for 12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one is O=c1[nH]nc2c3c1CCCC3NC(c1ccccc1)C2c1cccc(CNC2CC2)c1.
What is the InChIKey of 12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
The InChIKey is IEZPYQVIDDPOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c31-26-20-10-5-11-21-23(20)25(29-30-26)22(24(28-21)17-7-2-1-3-8-17)18-9-4-6-16(14-18)15-27-19-12-13-19/h1-4,6-9,14,19,21-22,24,27-28H,5,10-13,15H2,(H,30,31).
What are the key properties of 12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one?
12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one has a molecular weight of 412.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[(cyclopropylamino)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-4-one is sourced from PubChem (CID 53340837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).