ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate

C26H31N7O4 — CID 59239441

IUPACethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(C(=O)OCC)cc2-3)cc1
InChIInChI=1S/C26H31N7O4/c1-4-27-26(35)28-18-8-6-17(7-9-18)23-29-22-19(24(30-23)32-12-13-36-15-16(32)3)10-11-33-21(22)14-20(31-33)25(34)37-5-2/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,27,28,35)/t16-/m0/s1
InChIKeyWXZWNPGEWVQVRD-INIZCTEOSA-N
MW505.58 g/mol
LogP3.11
Rot. Bonds6

About ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate

ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate (PubChem CID 59239441) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate.

Molecular Properties

Compound Nameethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate
PubChem CID59239441
Molecular FormulaC26H31N7O4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Nameethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(C(=O)OCC)cc2-3)cc1
InChIInChI=1S/C26H31N7O4/c1-4-27-26(35)28-18-8-6-17(7-9-18)23-29-22-19(24(30-23)32-12-13-36-15-16(32)3)10-11-33-21(22)14-20(31-33)25(34)37-5-2/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,27,28,35)/t16-/m0/s1
InChIKeyWXZWNPGEWVQVRD-INIZCTEOSA-N
XLogP3.11
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate?
The IUPAC name of ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate (CID 59239441) is ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate.
What is the SMILES notation for ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate?
The canonical SMILES for ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCn2nc(C(=O)OCC)cc2-3)cc1.
What is the InChIKey of ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate?
The InChIKey is WXZWNPGEWVQVRD-INIZCTEOSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-4-27-26(35)28-18-8-6-17(7-9-18)23-29-22-19(24(30-23)32-12-13-36-15-16(32)3)10-11-33-21(22)14-20(31-33)25(34)37-5-2/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,27,28,35)/t16-/m0/s1.
What are the key properties of ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate?
ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-[4-(ethylcarbamoylamino)phenyl]-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-carboxylate is sourced from PubChem (CID 59239441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).