(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid

C31H39N3O3 — CID 24896632

IUPAC(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
SMILESCOc1ccc2c(c1)[C@H]1[C@@H](CCN1CCN(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C31H39N3O3/c1-32(2)15-16-33-14-13-22-19-34-27-17-21(31(35)36)9-11-25(27)28(20-7-5-4-6-8-20)30(34)24-12-10-23(37-3)18-26(24)29(22)33/h9-12,17-18,20,22,29H,4-8,13-16,19H2,1-3H3,(H,35,36)/t22-,29+/m0/s1
InChIKeyVODSKNZEQBMLAF-PZGXJGMVSA-N
MW501.67 g/mol
LogP6.00
Rot. Bonds6

About (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid

(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid (PubChem CID 24896632) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
PubChem CID24896632
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
SMILESCOc1ccc2c(c1)[C@H]1[C@@H](CCN1CCN(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C31H39N3O3/c1-32(2)15-16-33-14-13-22-19-34-27-17-21(31(35)36)9-11-25(27)28(20-7-5-4-6-8-20)30(34)24-12-10-23(37-3)18-26(24)29(22)33/h9-12,17-18,20,22,29H,4-8,13-16,19H2,1-3H3,(H,35,36)/t22-,29+/m0/s1
InChIKeyVODSKNZEQBMLAF-PZGXJGMVSA-N
XLogP6.00
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-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

(8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
CID 68706915
(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
CID 44571719
(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
19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-10-oxo-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 42640619
19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 25015325
19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 143590547
19-cyclohexyl-5-methoxy-9-methyl-10-oxo-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 42640620
methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 67344298
21-cyclohexyl-9-methyl-9,14-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 59142833
(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
(8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid
CID 163733057
2-[2-(1-acetylpyrrolidin-3-yl)-4-methoxyphenyl]-3-cyclohexyl-1-[3-(dimethylamino)-3-oxopropyl]indole-6-carboxamide
CID 143870056

Frequently Asked Questions

What is the IUPAC name of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid?
The IUPAC name of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid (CID 24896632) is (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid.
What is the SMILES notation for (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid?
The canonical SMILES for (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid is COc1ccc2c(c1)[C@H]1[C@@H](CCN1CCN(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid?
The InChIKey is VODSKNZEQBMLAF-PZGXJGMVSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-32(2)15-16-33-14-13-22-19-34-27-17-21(31(35)36)9-11-25(27)28(20-7-5-4-6-8-20)30(34)24-12-10-23(37-3)18-26(24)29(22)33/h9-12,17-18,20,22,29H,4-8,13-16,19H2,1-3H3,(H,35,36)/t22-,29+/m0/s1.
What are the key properties of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid?
(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid has a molecular weight of 501.67 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid is sourced from PubChem (CID 24896632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).