5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one

C28H32N4O — CID 170360618

IUPAC5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one
SMILESCc1ccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C)cc2)C2=NCC4(CC4)CN23)cc1
InChIInChI=1S/C28H32N4O/c1-20-3-7-22(8-4-20)15-30-14-11-25-24(17-30)26(33)31(16-23-9-5-21(2)6-10-23)27-29-18-28(12-13-28)19-32(25)27/h3-10H,11-19H2,1-2H3
InChIKeyLZVQQZMYIVJVLZ-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.26
Rot. Bonds4

About 5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one

5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one (PubChem CID 170360618) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is 5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one.

Molecular Properties

Compound Name5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one
PubChem CID170360618
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one
SMILESCc1ccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C)cc2)C2=NCC4(CC4)CN23)cc1
InChIInChI=1S/C28H32N4O/c1-20-3-7-22(8-4-20)15-30-14-11-25-24(17-30)26(33)31(16-23-9-5-21(2)6-10-23)27-29-18-28(12-13-28)19-32(25)27/h3-10H,11-19H2,1-2H3
InChIKeyLZVQQZMYIVJVLZ-UHFFFAOYSA-N
XLogP4.26
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one
CID 170360620
7,11-bis[(4-aminophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060358
11-benzyl-7-[2-(4-methylphenyl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035790
11-benzyl-7-[(4-chloro-3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 134528553
11-[(3,4-difluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060377
11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060289
11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;hydrochloride
CID 139034740
7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 129041412
11-benzyl-7-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;2,2,2-trifluoroacetic acid
CID 139035201
11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139034717
11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035197
11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060311

Frequently Asked Questions

What is the IUPAC name of 5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one?
The IUPAC name of 5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one (CID 170360618) is 5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one.
What is the SMILES notation for 5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one?
The canonical SMILES for 5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one is Cc1ccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C)cc2)C2=NCC4(CC4)CN23)cc1.
What is the InChIKey of 5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one?
The InChIKey is LZVQQZMYIVJVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c1-20-3-7-22(8-4-20)15-30-14-11-25-24(17-30)26(33)31(16-23-9-5-21(2)6-10-23)27-29-18-28(12-13-28)19-32(25)27/h3-10H,11-19H2,1-2H3.
What are the key properties of 5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one?
5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one has a molecular weight of 440.59 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one is sourced from PubChem (CID 170360618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).