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

C34H37FN4O4 — CID 68933476

IUPAC9-[2-(dimethylamino)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(C)CC(=O)N1CCn2c(c([C@H]3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3ccncc3)cc2C1
InChIInChI=1S/C34H37FN4O4/c1-37(2)20-31(40)38-15-16-39-30-18-23(34(41)42)7-9-28(30)32(27-5-3-4-6-29(27)35)33(39)26-10-8-25(17-24(26)19-38)43-21-22-11-13-36-14-12-22/h7-14,17-18,27,29H,3-6,15-16,19-21H2,1-2H3,(H,41,42)/t27-,29-/m0/s1
InChIKeyNCHMXLWTCOUUEZ-YTMVLYRLSA-N
MW584.69 g/mol
LogP5.88
Rot. Bonds7

About 9-[2-(dimethylamino)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-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)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-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 68933476) has the molecular formula C34H37FN4O4 and a molecular weight of 584.69 g/mol. Its IUPAC name is 9-[2-(dimethylamino)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-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 Name9-[2-(dimethylamino)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID68933476
Molecular FormulaC34H37FN4O4
Molecular Weight584.69 g/mol
Exact Mass584.28
IUPAC Name9-[2-(dimethylamino)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(C)CC(=O)N1CCn2c(c([C@H]3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3ccncc3)cc2C1
InChIInChI=1S/C34H37FN4O4/c1-37(2)20-31(40)38-15-16-39-30-18-23(34(41)42)7-9-28(30)32(27-5-3-4-6-29(27)35)33(39)26-10-8-25(17-24(26)19-38)43-21-22-11-13-36-14-12-22/h7-14,17-18,27,29H,3-6,15-16,19-21H2,1-2H3,(H,41,42)/t27-,29-/m0/s1
InChIKeyNCHMXLWTCOUUEZ-YTMVLYRLSA-N
XLogP5.88
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-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)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 68933476) is 9-[2-(dimethylamino)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-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)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-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)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-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)CC(=O)N1CCn2c(c([C@H]3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3ccncc3)cc2C1.
What is the InChIKey of 9-[2-(dimethylamino)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-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 NCHMXLWTCOUUEZ-YTMVLYRLSA-N. The full InChI is InChI=1S/C34H37FN4O4/c1-37(2)20-31(40)38-15-16-39-30-18-23(34(41)42)7-9-28(30)32(27-5-3-4-6-29(27)35)33(39)26-10-8-25(17-24(26)19-38)43-21-22-11-13-36-14-12-22/h7-14,17-18,27,29H,3-6,15-16,19-21H2,1-2H3,(H,41,42)/t27-,29-/m0/s1.
What are the key properties of 9-[2-(dimethylamino)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-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)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-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 584.69 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)acetyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9,12-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 68933476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).