3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid

C62H64N4O4 — CID 143615921

IUPAC3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCn1c-3cc2c(OCc3ccccc3)cccc21.O=Cc1ccc2c(C3CCCCC3)c3n(c2c1)CCCCCn1c-3cc2ccccc21
InChIInChI=1S/C34H34N2O3.C28H30N2O/c37-34(38)25-16-17-26-29(20-25)36-19-8-7-18-35-28-14-9-15-31(39-22-23-10-3-1-4-11-23)27(28)21-30(35)33(36)32(26)24-12-5-2-6-13-24;31-19-20-13-14-23-25(17-20)30-16-8-2-7-15-29-24-12-6-5-11-22(24)18-26(29)28(30)27(23)21-9-3-1-4-10-21/h1,3-4,9-11,14-17,20-21,24H,2,5-8,12-13,18-19,22H2,(H,37,38);5-6,11-14,17-19,21H,1-4,7-10,15-16H2
InChIKeyIHEUCRYUHYCNPZ-UHFFFAOYSA-N
MW929.22 g/mol
LogP15.69
Rot. Bonds7

About 3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid

3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid (PubChem CID 143615921) has the molecular formula C62H64N4O4 and a molecular weight of 929.22 g/mol. Its IUPAC name is 3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid
PubChem CID143615921
Molecular FormulaC62H64N4O4
Molecular Weight929.22 g/mol
Exact Mass928.49
IUPAC Name3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCn1c-3cc2c(OCc3ccccc3)cccc21.O=Cc1ccc2c(C3CCCCC3)c3n(c2c1)CCCCCn1c-3cc2ccccc21
InChIInChI=1S/C34H34N2O3.C28H30N2O/c37-34(38)25-16-17-26-29(20-25)36-19-8-7-18-35-28-14-9-15-31(39-22-23-10-3-1-4-11-23)27(28)21-30(35)33(36)32(26)24-12-5-2-6-13-24;31-19-20-13-14-23-25(17-20)30-16-8-2-7-15-29-24-12-6-5-11-22(24)18-26(29)28(30)27(23)21-9-3-1-4-10-21/h1,3-4,9-11,14-17,20-21,24H,2,5-8,12-13,18-19,22H2,(H,37,38);5-6,11-14,17-19,21H,1-4,7-10,15-16H2
InChIKeyIHEUCRYUHYCNPZ-UHFFFAOYSA-N
XLogP15.69
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.22
LogP ≤ 515.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mk 3281
CID 49800096
2-(4-Benzyloxy-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275451
14-cyclohexyl-7-((2-(dimethylamino)ethyl)(methyl)amino)-7,8-dihydro-6H-indolo(1,2-e)(1,5)benzoxazocine-11-carboxylic acid
CID 11505808
14-Cyclohexyl-7-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 11614574
14-Cyclohexyl-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 11994884
14'-Cyclohexyl-1-[2-(dimethylamino)ethyl]spiro[azetidine-3,7'-indolo[1,2-e][1,5]benzoxazocine]-11'-carboxylic acid
CID 24871545
14-Cyclohexyl-7-(dimethylamino)-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994370
14-Cyclohexyl-7-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994522
14-Cyclohexyl-7-{methyl[2-(4-methylpiperazin-1-yl)ethyl]amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994593
14-Cyclohexyl-7-{[2-(dimethylamino)ethyl](ethyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994594
14-Cyclohexyl-7-{[2-(dimethylamino)ethyl](propan-2-yl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994595
(7S)-14-Cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994679

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid (CID 143615921) is 3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCn1c-3cc2c(OCc3ccccc3)cccc21.O=Cc1ccc2c(C3CCCCC3)c3n(c2c1)CCCCCn1c-3cc2ccccc21.
What is the InChIKey of 3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid?
The InChIKey is IHEUCRYUHYCNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O3.C28H30N2O/c37-34(38)25-16-17-26-29(20-25)36-19-8-7-18-35-28-14-9-15-31(39-22-23-10-3-1-4-11-23)27(28)21-30(35)33(36)32(26)24-12-5-2-6-13-24;31-19-20-13-14-23-25(17-20)30-16-8-2-7-15-29-24-12-6-5-11-22(24)18-26(29)28(30)27(23)21-9-3-1-4-10-21/h1,3-4,9-11,14-17,20-21,24H,2,5-8,12-13,18-19,22H2,(H,37,38);5-6,11-14,17-19,21H,1-4,7-10,15-16H2.
What are the key properties of 3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid?
3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid has a molecular weight of 929.22 g/mol, XLogP of 15.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-10,16-diazapentacyclo[14.7.0.02,10.04,9.017,22]tricosa-1(23),2,4(9),5,7,17,19,21-octaene-7-carbaldehyde;3-cyclohexyl-20-phenylmethoxy-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16(21),17,19-octaene-7-carboxylic acid is sourced from PubChem (CID 143615921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).