tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea

C55H61Cl3N16O9 — CID 160728445

About tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea

tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea (PubChem CID 160728445) has the molecular formula C55H61Cl3N16O9 and a molecular weight of 1196.55 g/mol. Its IUPAC name is tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea.

Molecular Properties

• Compound Name: tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea
• PubChem CID: 160728445
• Molecular Formula: C55H61Cl3N16O9
• Molecular Weight: 1196.55 g/mol
• Exact Mass: 1194.39
• IUPAC Name: tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(CC)cc2-3)cc1.CCc1cc2n(n1)CCc1c(Cl)nc(Cl)nc1-2.CCc1cc2n(n1)CCc1c-2nc(Cl)nc1N1CCOC[C@@H]1C.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C25H31N7O2.C16H20ClN5O.C11H10Cl2N4.3CO2/c1-4-18-14-21-22-20(10-11-32(21)30-18)24(31-12-13-34-15-16(31)3)29-23(28-22)17-6-8-19(9-7-17)27-25(33)26-5-2;1-3-11-8-13-14-12(4-5-22(13)20-11)15(19-16(17)18-14)21-6-7-23-9-10(21)2;1-2-6-5-8-9-7(3-4-17(8)16-6)10(12)15-11(13)14-9;3*2-1-3/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,26,27,33);8,10H,3-7,9H2,1-2H3;5H,2-4H2,1H3;;;/t16-;10-;;;;/m00..../s1
• InChIKey: RTZZLFRNHIZMEV-FYNINIGASA-N
• XLogP: 6.84
• TPSA: 299.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.55
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea?

The IUPAC name of tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea (CID 160728445) is tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea.

What is the SMILES notation for tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea?

The canonical SMILES for tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(CC)cc2-3)cc1.CCc1cc2n(n1)CCc1c(Cl)nc(Cl)nc1-2.CCc1cc2n(n1)CCc1c-2nc(Cl)nc1N1CCOC[C@@H]1C.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea?

The InChIKey is RTZZLFRNHIZMEV-FYNINIGASA-N. The full InChI is InChI=1S/C25H31N7O2.C16H20ClN5O.C11H10Cl2N4.3CO2/c1-4-18-14-21-22-20(10-11-32(21)30-18)24(31-12-13-34-15-16(31)3)29-23(28-22)17-6-8-19(9-7-17)27-25(33)26-5-2;1-3-11-8-13-14-12(4-5-22(13)20-11)15(19-16(17)18-14)21-6-7-23-9-10(21)2;1-2-6-5-8-9-7(3-4-17(8)16-6)10(12)15-11(13)14-9;3*2-1-3/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,26,27,33);8,10H,3-7,9H2,1-2H3;5H,2-4H2,1H3;;;/t16-;10-;;;;/m00..../s1.

What are the key properties of tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea?

tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea has a molecular weight of 1196.55 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);(3S)-4-(12-chloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-4-ethyl-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[4-ethyl-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea is sourced from PubChem (CID 160728445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).