(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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 CID | 159567731 |
| Molecular Formula | C46H49Cl3N16O3 |
| Molecular Weight | 980.37 g/mol |
| Exact Mass | 978.32 |
| 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 |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | MHKKEVDAHIVSPH-NLNGKRTRSA-N |
| XLogP | 6.91 |
| TPSA | 196.87 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 68 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 980.37 |
| LogP ≤ 5 | 6.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 17 |
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).
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Sources
- PubChem CID 159567731 — identifiers, structure, computed properties (public domain)
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