3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid

C26H26N2O2 — CID 59664843

IUPAC3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1c-3cc2ccccc21
InChIInChI=1S/C26H26N2O2/c29-26(30)19-11-12-20-22(16-19)28-14-6-13-27-21-10-5-4-9-18(21)15-23(27)25(28)24(20)17-7-2-1-3-8-17/h4-5,9-12,15-17H,1-3,6-8,13-14H2,(H,29,30)
InChIKeyAVZWWGHIHIZOLE-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.41
Rot. Bonds2

About 3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid

3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid (PubChem CID 59664843) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
PubChem CID59664843
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1c-3cc2ccccc21
InChIInChI=1S/C26H26N2O2/c29-26(30)19-11-12-20-22(16-19)28-14-6-13-27-21-10-5-4-9-18(21)15-23(27)25(28)24(20)17-7-2-1-3-8-17/h4-5,9-12,15-17H,1-3,6-8,13-14H2,(H,29,30)
InChIKeyAVZWWGHIHIZOLE-UHFFFAOYSA-N
XLogP6.41
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid with MolForge

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Related Compounds

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CID 11617733
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CID 58765233
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
19-cyclohexyl-8-(2-pyrrolidin-1-ylethylamino)-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 135016315
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
(8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
CID 44571501
6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 68613525
13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 16666660
13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
lithium;3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;methyl 3-cyclohexyl-15-[(dimethylamino)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;hydroxide
CID 159499029
(8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid
CID 59142812
(8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
CID 59142815

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid (CID 59664843) is 3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1c-3cc2ccccc21.
What is the InChIKey of 3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid?
The InChIKey is AVZWWGHIHIZOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c29-26(30)19-11-12-20-22(16-19)28-14-6-13-27-21-10-5-4-9-18(21)15-23(27)25(28)24(20)17-7-2-1-3-8-17/h4-5,9-12,15-17H,1-3,6-8,13-14H2,(H,29,30).
What are the key properties of 3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid?
3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid has a molecular weight of 398.51 g/mol, XLogP of 6.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid is sourced from PubChem (CID 59664843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).