N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine

C68H65N19O4 — CID 158816916

About N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine

N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine (PubChem CID 158816916) has the molecular formula C68H65N19O4 and a molecular weight of 1212.40 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine.

Molecular Properties

• Compound Name: N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
• PubChem CID: 158816916
• Molecular Formula: C68H65N19O4
• Molecular Weight: 1212.40 g/mol
• Exact Mass: 1211.55
• IUPAC Name: N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
• SMILES: COc1cc(CCNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc(OC)c1.COc1cc(CNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc(OC)c1.c1cnc2c(c1)-c1nc(NCCCN3CCCC3)ncc1-c1ccncc1N2
• InChI: InChI=1S/C24H22N6O2.C23H20N6O2.C21H23N7/c1-31-16-10-15(11-17(12-16)32-2)5-9-27-24-28-13-20-18-6-8-25-14-21(18)29-23-19(22(20)30-24)4-3-7-26-23;1-30-15-8-14(9-16(10-15)31-2)11-26-23-27-12-19-17-5-7-24-13-20(17)28-22-18(21(19)29-23)4-3-6-25-22;1-2-11-28(10-1)12-4-8-24-21-25-13-17-15-6-9-22-14-18(15)26-20-16(19(17)27-21)5-3-7-23-20/h3-4,6-8,10-14H,5,9H2,1-2H3,(H,26,29)(H,27,28,30);3-10,12-13H,11H2,1-2H3,(H,25,28)(H,26,27,29);3,5-7,9,13-14H,1-2,4,8,10-12H2,(H,23,26)(H,24,25,27)
• InChIKey: IVJPNWLBOSKJFF-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 267.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1212.40
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?

The IUPAC name of N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine (CID 158816916) is N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine.

What is the SMILES notation for N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?

The canonical SMILES for N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine is COc1cc(CCNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc(OC)c1.COc1cc(CNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc(OC)c1.c1cnc2c(c1)-c1nc(NCCCN3CCCC3)ncc1-c1ccncc1N2.

What is the InChIKey of N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?

The InChIKey is IVJPNWLBOSKJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2.C23H20N6O2.C21H23N7/c1-31-16-10-15(11-17(12-16)32-2)5-9-27-24-28-13-20-18-6-8-25-14-21(18)29-23-19(22(20)30-24)4-3-7-26-23;1-30-15-8-14(9-16(10-15)31-2)11-26-23-27-12-19-17-5-7-24-13-20(17)28-22-18(21(19)29-23)4-3-6-25-22;1-2-11-28(10-1)12-4-8-24-21-25-13-17-15-6-9-22-14-18(15)26-20-16(19(17)27-21)5-3-7-23-20/h3-4,6-8,10-14H,5,9H2,1-2H3,(H,26,29)(H,27,28,30);3-10,12-13H,11H2,1-2H3,(H,25,28)(H,26,27,29);3,5-7,9,13-14H,1-2,4,8,10-12H2,(H,23,26)(H,24,25,27).

What are the key properties of N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?

N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine has a molecular weight of 1212.40 g/mol, XLogP of 12.17, 16 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-dimethoxyphenyl)ethyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(3,5-dimethoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(3-pyrrolidin-1-ylpropyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine is sourced from PubChem (CID 158816916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).