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

C24H26N8O2 — CID 59239301

IUPAC1-[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
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(C#N)cc2-3)cc1
InChIInChI=1S/C24H26N8O2/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/h4-7,12,15H,3,8-11,14H2,1-2H3,(H2,26,27,33)/t15-/m0/s1
InChIKeyJTRWOHHGDBMDQR-HNNXBMFYSA-N
MW458.53 g/mol
LogP2.80
Rot. Bonds4

About 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

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 (PubChem CID 59239301) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID59239301
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name1-[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
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(C#N)cc2-3)cc1
InChIInChI=1S/C24H26N8O2/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/h4-7,12,15H,3,8-11,14H2,1-2H3,(H2,26,27,33)/t15-/m0/s1
InChIKeyJTRWOHHGDBMDQR-HNNXBMFYSA-N
XLogP2.80
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(C#N)cc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is JTRWOHHGDBMDQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26N8O2/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/h4-7,12,15H,3,8-11,14H2,1-2H3,(H2,26,27,33)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.53 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59239301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).