(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

C46H49Cl3N16O3 — CID 159567731

IUPAC(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
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2ccnc2-3)cc1.C[C@H]1COCCN1c1nc(Cl)nc2c1CCn1ccnc1-2.Clc1nc(Cl)c2c(n1)-c1nccn1CC2
InChIInChI=1S/C23H27N7O2.C14H16ClN5O.C9H6Cl2N4/c1-3-24-23(31)26-17-6-4-16(5-7-17)20-27-19-18(8-10-29-11-9-25-22(19)29)21(28-20)30-12-13-32-14-15(30)2;1-9-8-21-7-6-20(9)12-10-2-4-19-5-3-16-13(19)11(10)17-14(15)18-12;10-7-5-1-3-15-4-2-12-8(15)6(5)13-9(11)14-7/h4-7,9,11,15H,3,8,10,12-14H2,1-2H3,(H2,24,26,31);3,5,9H,2,4,6-8H2,1H3;2,4H,1,3H2/t15-;9-;/m00./s1
InChIKeyMHKKEVDAHIVSPH-NLNGKRTRSA-N
MW980.37 g/mol
LogP6.91
Rot. Bonds5

About (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

(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 (PubChem CID 159567731) has the molecular formula C46H49Cl3N16O3 and a molecular weight of 980.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159567731
Molecular FormulaC46H49Cl3N16O3
Molecular Weight980.37 g/mol
Exact Mass978.32
IUPAC Name(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
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2ccnc2-3)cc1.C[C@H]1COCCN1c1nc(Cl)nc2c1CCn1ccnc1-2.Clc1nc(Cl)c2c(n1)-c1nccn1CC2
InChIInChI=1S/C23H27N7O2.C14H16ClN5O.C9H6Cl2N4/c1-3-24-23(31)26-17-6-4-16(5-7-17)20-27-19-18(8-10-29-11-9-25-22(19)29)21(28-20)30-12-13-32-14-15(30)2;1-9-8-21-7-6-20(9)12-10-2-4-19-5-3-16-13(19)11(10)17-14(15)18-12;10-7-5-1-3-15-4-2-12-8(15)6(5)13-9(11)14-7/h4-7,9,11,15H,3,8,10,12-14H2,1-2H3,(H2,24,26,31);3,5,9H,2,4,6-8H2,1H3;2,4H,1,3H2/t15-;9-;/m00./s1
InChIKeyMHKKEVDAHIVSPH-NLNGKRTRSA-N
XLogP6.91
TPSA196.87 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.37
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze (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 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

(S)-1-ethyl-3-(4-(4-(3-methylmorpholino)-7-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 59239077
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239164
1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrazin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]urea
CID 59239188
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-pyrazin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 59239194
1-ethyl-3-[4-[7-(1-methylimidazol-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239348
3-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684108
3-[2-[(4aR,8aR)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684109
1-[4-(3,5-Dichloropyridin-4-yl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone
CID 56836938
1-[4-(3,5-Dichloropyridin-4-yl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone
CID 56836951
1-[4-(3,5-Dichloropyridin-4-yl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone
CID 56836953
1-[4-(3,5-Dichloro-4-pyridinyl)piperazin-1-yl]-2-[[6-fluoro-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone
CID 56836964
4-[3-Chloro-5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-2-one
CID 57820393

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2ccnc2-3)cc1.C[C@H]1COCCN1c1nc(Cl)nc2c1CCn1ccnc1-2.Clc1nc(Cl)c2c(n1)-c1nccn1CC2.
What is the InChIKey of (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?
The InChIKey is MHKKEVDAHIVSPH-NLNGKRTRSA-N. The full InChI is InChI=1S/C23H27N7O2.C14H16ClN5O.C9H6Cl2N4/c1-3-24-23(31)26-17-6-4-16(5-7-17)20-27-19-18(8-10-29-11-9-25-22(19)29)21(28-20)30-12-13-32-14-15(30)2;1-9-8-21-7-6-20(9)12-10-2-4-19-5-3-16-13(19)11(10)17-14(15)18-12;10-7-5-1-3-15-4-2-12-8(15)6(5)13-9(11)14-7/h4-7,9,11,15H,3,8,10,12-14H2,1-2H3,(H2,24,26,31);3,5,9H,2,4,6-8H2,1H3;2,4H,1,3H2/t15-;9-;/m00./s1.
What are the key properties of (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?
(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 has a molecular weight of 980.37 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159567731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).