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

C49H46Cl3N19O3 — CID 157180693

IUPAC12-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
SMILESCCNC(=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
InChIInChI=1S/C24H26N8O2.C15H15ClN6O.C10H5Cl2N5/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/t15-;9-;/m00./s1
InChIKeyAONOPLABOFWXBH-NLNGKRTRSA-N
MW1055.40 g/mol
LogP6.52
Rot. Bonds5

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

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 (PubChem CID 157180693) has the molecular formula C49H46Cl3N19O3 and a molecular weight of 1055.40 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.

Molecular Properties

Compound Name12-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
PubChem CID157180693
Molecular FormulaC49H46Cl3N19O3
Molecular Weight1055.40 g/mol
Exact Mass1053.31
IUPAC Name12-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
SMILESCCNC(=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
InChIInChI=1S/C24H26N8O2.C15H15ClN6O.C10H5Cl2N5/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/t15-;9-;/m00./s1
InChIKeyAONOPLABOFWXBH-NLNGKRTRSA-N
XLogP6.52
TPSA268.24 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.40
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 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 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

10-[(3S)-3-methylmorpholin-4-yl]-12-[4-[(6-oxo-1H-pyridin-2-yl)amino]phenyl]-5,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-4-carbonitrile
CID 44815936
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
CID 59239301
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 68068980
1-[4-[7-(6-chloropyridazin-3-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 87334063
1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 87334064
3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140498
3-(4-aminophenyl)-N-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-1-methyl-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 157782516
3-(6-chloropyrimidin-4-yl)-1-methyl-N-propan-2-ylpyrazolo[4,3-c]pyridin-4-amine;1-methyl-3-(6-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrazolo[4,3-c]pyridin-4-amine;1-methyl-N-propan-2-yl-3-trimethylstannylpyrazolo[4,3-c]pyridin-4-amine;3-(6-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-yl-1H-pyrrolo[3,4-c]pyridin-4-amine
CID 158527246
(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea
CID 158796945
(3S)-4-(12-chloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-10-yl)-3-methylmorpholine;10,12-dichloro-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene;1-ethyl-3-[4-[10-[(3S)-3-methylmorpholin-4-yl]-3,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]phenyl]urea
CID 159567731
3-(4-chloro-2-pyridinyl)-1-methyl-N-propan-2-ylpyrazolo[4,3-c]pyridin-4-amine;1-methyl-3-(4-morpholin-4-yl-2-pyridinyl)-N-propan-2-ylpyrazolo[4,3-c]pyridin-4-amine;1-methyl-N-propan-2-yl-3-trimethylstannylpyrazolo[4,3-c]pyridin-4-amine;3-(4-morpholin-4-yl-2-pyridinyl)-N-propan-2-yl-1H-pyrrolo[3,4-c]pyridin-4-amine
CID 159725555
1-[4-[7-(2-chloro-6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-(4-chloro-6-methylpyrimidin-2-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 159788878

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?
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 (CID 157180693) 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.
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?
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 is 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?
The InChIKey is AONOPLABOFWXBH-NLNGKRTRSA-N. The full InChI is InChI=1S/C24H26N8O2.C15H15ClN6O.C10H5Cl2N5/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/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?
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 has a molecular weight of 1055.40 g/mol, XLogP of 6.52, 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 is sourced from PubChem (CID 157180693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).