bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea)

C94H124N24O8 — CID 158046544

IUPACbis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea)
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C2CCC(C3)N2)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C2CCC(C3)N2)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C2CCC(C3)N2C)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C2CCC(C3)N2C)cc1
InChIInChI=1S/2C24H32N6O2.2C23H30N6O2/c2*1-4-25-24(31)26-17-7-5-16(6-8-17)22-27-19-13-18-9-10-20(29(18)3)21(19)23(28-22)30-11-12-32-14-15(30)2;2*1-3-24-23(30)26-16-6-4-15(5-7-16)21-27-19-12-17-8-9-18(25-17)20(19)22(28-21)29-10-11-31-13-14(29)2/h2*5-8,15,18,20H,4,9-14H2,1-3H3,(H2,25,26,31);2*4-7,14,17-18,25H,3,8-13H2,1-2H3,(H2,24,26,30)/t2*15-,18?,20?;2*14-,17?,18?/m0000/s1
InChIKeyFIZDVQDPELXVJI-YXJVJYGZSA-N
MW1718.19 g/mol
LogP12.12
Rot. Bonds16

About bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea)

bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea) (PubChem CID 158046544) has the molecular formula C94H124N24O8 and a molecular weight of 1718.19 g/mol. Its IUPAC name is bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea).

Molecular Properties

Compound Namebis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea)
PubChem CID158046544
Molecular FormulaC94H124N24O8
Molecular Weight1718.19 g/mol
Exact Mass1717.00
IUPAC Namebis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea)
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C2CCC(C3)N2)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C2CCC(C3)N2)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C2CCC(C3)N2C)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C2CCC(C3)N2C)cc1
InChIInChI=1S/2C24H32N6O2.2C23H30N6O2/c2*1-4-25-24(31)26-17-7-5-16(6-8-17)22-27-19-13-18-9-10-20(29(18)3)21(19)23(28-22)30-11-12-32-14-15(30)2;2*1-3-24-23(30)26-16-6-4-15(5-7-16)21-27-19-12-17-8-9-18(25-17)20(19)22(28-21)29-10-11-31-13-14(29)2/h2*5-8,15,18,20H,4,9-14H2,1-3H3,(H2,25,26,31);2*4-7,14,17-18,25H,3,8-13H2,1-2H3,(H2,24,26,30)/t2*15-,18?,20?;2*14-,17?,18?/m0000/s1
InChIKeyFIZDVQDPELXVJI-YXJVJYGZSA-N
XLogP12.12
TPSA348.06 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001718.19
LogP ≤ 512.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Analyze bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea)?
The IUPAC name of bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea) (CID 158046544) is bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea).
What is the SMILES notation for bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea)?
The canonical SMILES for bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea) is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C2CCC(C3)N2)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C2CCC(C3)N2)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C2CCC(C3)N2C)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C2CCC(C3)N2C)cc1.
What is the InChIKey of bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea)?
The InChIKey is FIZDVQDPELXVJI-YXJVJYGZSA-N. The full InChI is InChI=1S/2C24H32N6O2.2C23H30N6O2/c2*1-4-25-24(31)26-17-7-5-16(6-8-17)22-27-19-13-18-9-10-20(29(18)3)21(19)23(28-22)30-11-12-32-14-15(30)2;2*1-3-24-23(30)26-16-6-4-15(5-7-16)21-27-19-12-17-8-9-18(25-17)20(19)22(28-21)29-10-11-31-13-14(29)2/h2*5-8,15,18,20H,4,9-14H2,1-3H3,(H2,25,26,31);2*4-7,14,17-18,25H,3,8-13H2,1-2H3,(H2,24,26,30)/t2*15-,18?,20?;2*14-,17?,18?/m0000/s1.
What are the key properties of bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea)?
bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea) has a molecular weight of 1718.19 g/mol, XLogP of 12.12, 16 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-3-[4-[12-methyl-3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea);bis(1-ethyl-3-[4-[3-[(3S)-3-methylmorpholin-4-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]phenyl]urea) is sourced from PubChem (CID 158046544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).