23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid

C29H29NO2 — CID 143574813

IUPAC23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1=C(CCC=CC1)c1ccccc1-3
InChIInChI=1S/C29H29NO2/c31-29(32)20-15-16-25-26(17-20)30-18-21-11-5-2-6-12-22(21)23-13-7-8-14-24(23)28(30)27(25)19-9-3-1-4-10-19/h2,5,7-8,13-17,19H,1,3-4,6,9-12,18H2,(H,31,32)
InChIKeyVTDASABGUSYWIN-UHFFFAOYSA-N
MW423.56 g/mol
LogP7.56
Rot. Bonds2

About 23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid

23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid (PubChem CID 143574813) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid.

Molecular Properties

Compound Name23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid
PubChem CID143574813
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Name23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1=C(CCC=CC1)c1ccccc1-3
InChIInChI=1S/C29H29NO2/c31-29(32)20-15-16-25-26(17-20)30-18-21-11-5-2-6-12-22(21)23-13-7-8-14-24(23)28(30)27(25)19-9-3-1-4-10-19/h2,5,7-8,13-17,19H,1,3-4,6,9-12,18H2,(H,31,32)
InChIKeyVTDASABGUSYWIN-UHFFFAOYSA-N
XLogP7.56
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid with MolForge

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Related Compounds

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13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
13-cyclohexyl-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733
20-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11540112
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
CID 143427373
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CID 59664843
1-[13-cyclohexyl-5-methyl-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone
CID 143186633
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241
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
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Frequently Asked Questions

What is the IUPAC name of 23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid?
The IUPAC name of 23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid (CID 143574813) is 23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid.
What is the SMILES notation for 23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid?
The canonical SMILES for 23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1=C(CCC=CC1)c1ccccc1-3.
What is the InChIKey of 23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid?
The InChIKey is VTDASABGUSYWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO2/c31-29(32)20-15-16-25-26(17-20)30-18-21-11-5-2-6-12-22(21)23-13-7-8-14-24(23)28(30)27(25)19-9-3-1-4-10-19/h2,5,7-8,13-17,19H,1,3-4,6,9-12,18H2,(H,31,32).
What are the key properties of 23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid?
23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid has a molecular weight of 423.56 g/mol, XLogP of 7.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid is sourced from PubChem (CID 143574813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).