1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea

C67H80N24O11S3 — CID 159125681

About 1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea

1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea (PubChem CID 159125681) has the molecular formula C67H80N24O11S3 and a molecular weight of 1493.73 g/mol. Its IUPAC name is 1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea
• PubChem CID: 159125681
• Molecular Formula: C67H80N24O11S3
• Molecular Weight: 1493.73 g/mol
• Exact Mass: 1492.56
• IUPAC Name: 1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea
• SMILES: COc1ccc(NC(=O)NCCNc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1.Cc1ccc(NC(=O)NCCNc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1.O=C(NCCOc1cnc2nc1NCCCNS(=O)(=O)c1cccc(c1)N2)Nc1cccnc1
• InChI: InChI=1S/C23H28N8O4S.C23H28N8O3S.C21H24N8O4S/c1-35-18-8-6-16(7-9-18)30-23(32)26-13-12-24-20-15-27-22-29-17-4-2-5-19(14-17)36(33,34)28-11-3-10-25-21(20)31-22;1-16-6-8-17(9-7-16)30-23(32)26-13-12-24-20-15-27-22-29-18-4-2-5-19(14-18)35(33,34)28-11-3-10-25-21(20)31-22;30-21(28-16-5-2-7-22-13-16)24-10-11-33-18-14-25-20-27-15-4-1-6-17(12-15)34(31,32)26-9-3-8-23-19(18)29-20/h2,4-9,14-15,24,28H,3,10-13H2,1H3,(H2,26,30,32)(H2,25,27,29,31);2,4-9,14-15,24,28H,3,10-13H2,1H3,(H2,26,30,32)(H2,25,27,29,31);1-2,4-7,12-14,26H,3,8-11H2,(H2,24,28,30)(H2,23,25,27,29)
• InChIKey: KGFYKFVHMNQUQU-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 466.83 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1493.73
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea?

The IUPAC name of 1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea (CID 159125681) is 1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea.

What is the SMILES notation for 1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea?

The canonical SMILES for 1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea is COc1ccc(NC(=O)NCCNc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1.Cc1ccc(NC(=O)NCCNc2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1.O=C(NCCOc1cnc2nc1NCCCNS(=O)(=O)c1cccc(c1)N2)Nc1cccnc1.

What is the InChIKey of 1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea?

The InChIKey is KGFYKFVHMNQUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O4S.C23H28N8O3S.C21H24N8O4S/c1-35-18-8-6-16(7-9-18)30-23(32)26-13-12-24-20-15-27-22-29-17-4-2-5-19(14-17)36(33,34)28-11-3-10-25-21(20)31-22;1-16-6-8-17(9-7-16)30-23(32)26-13-12-24-20-15-27-22-29-18-4-2-5-19(14-18)35(33,34)28-11-3-10-25-21(20)31-22;30-21(28-16-5-2-7-22-13-16)24-10-11-33-18-14-25-20-27-15-4-1-6-17(12-15)34(31,32)26-9-3-8-23-19(18)29-20/h2,4-9,14-15,24,28H,3,10-13H2,1H3,(H2,26,30,32)(H2,25,27,29,31);2,4-9,14-15,24,28H,3,10-13H2,1H3,(H2,26,30,32)(H2,25,27,29,31);1-2,4-7,12-14,26H,3,8-11H2,(H2,24,28,30)(H2,23,25,27,29).

What are the key properties of 1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea?

1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea has a molecular weight of 1493.73 g/mol, XLogP of 7.32, 16 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methoxyphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-3-(4-methylphenyl)urea;1-[2-[(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)oxy]ethyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 159125681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).