4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide

C66H82FN15OS3 — CID 157262978

About 4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide

4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide (PubChem CID 157262978) has the molecular formula C66H82FN15OS3 and a molecular weight of 1216.68 g/mol. Its IUPAC name is 4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide.

Molecular Properties

• Compound Name: 4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide
• PubChem CID: 157262978
• Molecular Formula: C66H82FN15OS3
• Molecular Weight: 1216.68 g/mol
• Exact Mass: 1215.60
• IUPAC Name: 4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide
• SMILES: CN(CCC(N)=O)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1c[nH]c2ccccc12)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ccncc1F)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1
• InChI: InChI=1S/C25H29N5S.C22H26FN5S.C19H27N5OS/c1-30(14-16-13-26-21-7-3-2-5-19(16)21)18-11-9-17(10-12-18)29-24-23-20-6-4-8-22(20)31-25(23)28-15-27-24;1-28(12-14-9-10-24-11-18(14)23)16-7-5-15(6-8-16)27-21-20-17-3-2-4-19(17)29-22(20)26-13-25-21;1-24(10-9-16(20)25)13-7-5-12(6-8-13)23-18-17-14-3-2-4-15(14)26-19(17)22-11-21-18/h2-3,5,7,13,15,17-18,26H,4,6,8-12,14H2,1H3,(H,27,28,29);9-11,13,15-16H,2-8,12H2,1H3,(H,25,26,27);11-13H,2-10H2,1H3,(H2,20,25)(H,21,22,23)
• InChIKey: AXRFXWOAXQHGMX-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 194.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.68
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide?

The IUPAC name of 4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide (CID 157262978) is 4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide.

What is the SMILES notation for 4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide?

The canonical SMILES for 4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide is CN(CCC(N)=O)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1c[nH]c2ccccc12)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ccncc1F)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.

What is the InChIKey of 4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide?

The InChIKey is AXRFXWOAXQHGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5S.C22H26FN5S.C19H27N5OS/c1-30(14-16-13-26-21-7-3-2-5-19(16)21)18-11-9-17(10-12-18)29-24-23-20-6-4-8-22(20)31-25(23)28-15-27-24;1-28(12-14-9-10-24-11-18(14)23)16-7-5-15(6-8-16)27-21-20-17-3-2-4-19(17)29-22(20)26-13-25-21;1-24(10-9-16(20)25)13-7-5-12(6-8-13)23-18-17-14-3-2-4-15(14)26-19(17)22-11-21-18/h2-3,5,7,13,15,17-18,26H,4,6,8-12,14H2,1H3,(H,27,28,29);9-11,13,15-16H,2-8,12H2,1H3,(H,25,26,27);11-13H,2-10H2,1H3,(H2,20,25)(H,21,22,23).

What are the key properties of 4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide?

4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide has a molecular weight of 1216.68 g/mol, XLogP of 12.80, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide is sourced from PubChem (CID 157262978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).