N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

C85H93N13O2 — CID 157244973

About N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (PubChem CID 157244973) has the molecular formula C85H93N13O2 and a molecular weight of 1328.77 g/mol. Its IUPAC name is N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.

Molecular Properties

• Compound Name: N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
• PubChem CID: 157244973
• Molecular Formula: C85H93N13O2
• Molecular Weight: 1328.77 g/mol
• Exact Mass: 1327.76
• IUPAC Name: N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
• SMILES: C=C1NN=C2c3c(cccc31)CC(c1ccc(CN(CC)CC)cc1)C2c1cccc(CN(CC)CC)c1.CCCn1ccnc1C1C2=NCC(=O)c3cccc(c32)NC1c1ccccc1.CN1CCN(Cc2cccc(C3c4n[nH]c(=O)c5cccc(c45)NC3c3ccccc3)c2)CC1
• InChI: InChI=1S/C34H42N4.C28H29N5O.C23H22N4O/c1-6-37(7-2)22-25-16-18-27(19-17-25)31-21-29-14-11-15-30-24(5)35-36-34(32(29)30)33(31)28-13-10-12-26(20-28)23-38(8-3)9-4;1-32-13-15-33(16-14-32)18-19-7-5-10-21(17-19)24-26(20-8-3-2-4-9-20)29-23-12-6-11-22-25(23)27(24)30-31-28(22)34;1-2-12-27-13-11-24-23(27)20-21(15-7-4-3-5-8-15)26-17-10-6-9-16-18(28)14-25-22(20)19(16)17/h10-20,31,33,35H,5-9,21-23H2,1-4H3;2-12,17,24,26,29H,13-16,18H2,1H3,(H,31,34);3-11,13,20-21,26H,2,12,14H2,1H3
• InChIKey: AVQPZNRKIVEFKO-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 154.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.77
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?

The IUPAC name of N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (CID 157244973) is N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.

What is the SMILES notation for N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?

The canonical SMILES for N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is C=C1NN=C2c3c(cccc31)CC(c1ccc(CN(CC)CC)cc1)C2c1cccc(CN(CC)CC)c1.CCCn1ccnc1C1C2=NCC(=O)c3cccc(c32)NC1c1ccccc1.CN1CCN(Cc2cccc(C3c4n[nH]c(=O)c5cccc(c45)NC3c3ccccc3)c2)CC1.

What is the InChIKey of N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?

The InChIKey is AVQPZNRKIVEFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4.C28H29N5O.C23H22N4O/c1-6-37(7-2)22-25-16-18-27(19-17-25)31-21-29-14-11-15-30-24(5)35-36-34(32(29)30)33(31)28-13-10-12-26(20-28)23-38(8-3)9-4;1-32-13-15-33(16-14-32)18-19-7-5-10-21(17-19)24-26(20-8-3-2-4-9-20)29-23-12-6-11-22-25(23)27(24)30-31-28(22)34;1-2-12-27-13-11-24-23(27)20-21(15-7-4-3-5-8-15)26-17-10-6-9-16-18(28)14-25-22(20)19(16)17/h10-20,31,33,35H,5-9,21-23H2,1-4H3;2-12,17,24,26,29H,13-16,18H2,1H3,(H,31,34);3-11,13,20-21,26H,2,12,14H2,1H3.

What are the key properties of N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?

N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one has a molecular weight of 1328.77 g/mol, XLogP of 14.97, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[12-[3-(diethylaminomethyl)phenyl]-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-11-yl]phenyl]methyl]-N-ethylethanamine;12-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;3-phenyl-4-(1-propylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is sourced from PubChem (CID 157244973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).