12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane

C52H58Cl3N19O3 — CID 160601265

About 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane

12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane (PubChem CID 160601265) has the molecular formula C52H58Cl3N19O3 and a molecular weight of 1103.52 g/mol. Its IUPAC name is 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane.

Molecular Properties

• Compound Name: 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane
• PubChem CID: 160601265
• Molecular Formula: C52H58Cl3N19O3
• Molecular Weight: 1103.52 g/mol
• Exact Mass: 1101.40
• IUPAC Name: 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane
• SMILES: C.C.C.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(C#N)cc2-3)cc1.C[C@H]1COCCN1c1nc(Cl)nc2c1CCn1nc(C#N)cc1-2.N#Cc1cc2n(n1)CCc1c(Cl)nc(Cl)nc1-2
• InChI: InChI=1S/C24H26N8O2.C15H15ClN6O.C10H5Cl2N5.3CH4/c1-3-26-24(33)27-17-6-4-16(5-7-17)22-28-21-19(8-9-32-20(21)12-18(13-25)30-32)23(29-22)31-10-11-34-14-15(31)2;1-9-8-23-5-4-21(9)14-11-2-3-22-12(6-10(7-17)20-22)13(11)18-15(16)19-14;11-9-6-1-2-17-7(3-5(4-13)16-17)8(6)14-10(12)15-9;;;/h4-7,12,15H,3,8-11,14H2,1-2H3,(H2,26,27,33);6,9H,2-5,8H2,1H3;3H,1-2H2;3*1H4/t15-;9-;;;;/m00..../s1
• InChIKey: REHPTQUJIADGMG-VHQBCPRZSA-N
• XLogP: 8.43
• TPSA: 268.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.52
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane?

The IUPAC name of 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane (CID 160601265) is 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane.

What is the SMILES notation for 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane?

The canonical SMILES for 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane is C.C.C.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(C#N)cc2-3)cc1.C[C@H]1COCCN1c1nc(Cl)nc2c1CCn1nc(C#N)cc1-2.N#Cc1cc2n(n1)CCc1c(Cl)nc(Cl)nc1-2.

What is the InChIKey of 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane?

The InChIKey is REHPTQUJIADGMG-VHQBCPRZSA-N. The full InChI is InChI=1S/C24H26N8O2.C15H15ClN6O.C10H5Cl2N5.3CH4/c1-3-26-24(33)27-17-6-4-16(5-7-17)22-28-21-19(8-9-32-20(21)12-18(13-25)30-32)23(29-22)31-10-11-34-14-15(31)2;1-9-8-23-5-4-21(9)14-11-2-3-22-12(6-10(7-17)20-22)13(11)18-15(16)19-14;11-9-6-1-2-17-7(3-5(4-13)16-17)8(6)14-10(12)15-9;;;/h4-7,12,15H,3,8-11,14H2,1-2H3,(H2,26,27,33);6,9H,2-5,8H2,1H3;3H,1-2H2;3*1H4/t15-;9-;;;;/m00..../s1.

What are the key properties of 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane?

12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane has a molecular weight of 1103.52 g/mol, XLogP of 8.43, 5 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-10-[(3S)-3-methylmorpholin-4-yl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;1-[4-[4-cyano-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]-3-ethylurea;10,12-dichloro-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile;methane is sourced from PubChem (CID 160601265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).