9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C34H39FN4O3 — CID 16722344

About 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 16722344) has the molecular formula C34H39FN4O3 and a molecular weight of 570.71 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

• Compound Name: 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• PubChem CID: 16722344
• Molecular Formula: C34H39FN4O3
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.30
• IUPAC Name: 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• SMILES: CN(C)CCC1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3ccncc3)cc2N1
• InChI: InChI=1S/C34H39FN4O3/c1-38(2)17-13-24-14-18-39-31-19-23(34(40)41)7-9-28(31)32(26-5-3-4-6-29(26)35)33(39)27-10-8-25(20-30(27)37-24)42-21-22-11-15-36-16-12-22/h7-12,15-16,19-20,24,26,29,37H,3-6,13-14,17-18,21H2,1-2H3,(H,40,41)/t24?,26?,29-/m0/s1
• InChIKey: ZEUAZRZDZJLPGZ-UHKCJNMRSA-N
• XLogP: 7.11
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The IUPAC name of 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 16722344) is 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

What is the SMILES notation for 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The canonical SMILES for 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is CN(C)CCC1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3ccncc3)cc2N1.

What is the InChIKey of 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The InChIKey is ZEUAZRZDZJLPGZ-UHKCJNMRSA-N. The full InChI is InChI=1S/C34H39FN4O3/c1-38(2)17-13-24-14-18-39-31-19-23(34(40)41)7-9-28(31)32(26-5-3-4-6-29(26)35)33(39)27-10-8-25(20-30(27)37-24)42-21-22-11-15-36-16-12-22/h7-12,15-16,19-20,24,26,29,37H,3-6,13-14,17-18,21H2,1-2H3,(H,40,41)/t24?,26?,29-/m0/s1.

What are the key properties of 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 570.71 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 16722344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).