(3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid

C32H45N3O3 — CID 143186737

IUPAC(3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid
SMILESCC1/C=C\C=C/Cc2c(C3CCCCCCC3)c3ccc(C(=O)O)cc3n2CC(C(=O)NCCN(C)C)C1
InChIInChI=1S/C32H45N3O3/c1-23-12-8-7-11-15-28-30(24-13-9-5-4-6-10-14-24)27-17-16-25(32(37)38)21-29(27)35(28)22-26(20-23)31(36)33-18-19-34(2)3/h7-8,11-12,16-17,21,23-24,26H,4-6,9-10,13-15,18-20,22H2,1-3H3,(H,33,36)(H,37,38)/b11-7-,12-8-
InChIKeyZWFJPQWIUGFEFL-OXAWKVHCSA-N
MW519.73 g/mol
LogP6.16
Rot. Bonds6

About (3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid

(3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid (PubChem CID 143186737) has the molecular formula C32H45N3O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is (3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name(3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid
PubChem CID143186737
Molecular FormulaC32H45N3O3
Molecular Weight519.73 g/mol
Exact Mass519.35
IUPAC Name(3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid
SMILESCC1/C=C\C=C/Cc2c(C3CCCCCCC3)c3ccc(C(=O)O)cc3n2CC(C(=O)NCCN(C)C)C1
InChIInChI=1S/C32H45N3O3/c1-23-12-8-7-11-15-28-30(24-13-9-5-4-6-10-14-24)27-17-16-25(32(37)38)21-29(27)35(28)22-26(20-23)31(36)33-18-19-34(2)3/h7-8,11-12,16-17,21,23-24,26H,4-6,9-10,13-15,18-20,22H2,1-3H3,(H,33,36)(H,37,38)/b11-7-,12-8-
InChIKeyZWFJPQWIUGFEFL-OXAWKVHCSA-N
XLogP6.16
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 50994521
(10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 67344814
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
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(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
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
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13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
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19-cyclohexyl-1'-[3-(dimethylamino)propanoyl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-10,3'-azetidine]-15-carboxylic acid;ethane
CID 143574802
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
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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
(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

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid?
The IUPAC name of (3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid (CID 143186737) is (3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid.
What is the SMILES notation for (3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid?
The canonical SMILES for (3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid is CC1/C=C\C=C/Cc2c(C3CCCCCCC3)c3ccc(C(=O)O)cc3n2CC(C(=O)NCCN(C)C)C1.
What is the InChIKey of (3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid?
The InChIKey is ZWFJPQWIUGFEFL-OXAWKVHCSA-N. The full InChI is InChI=1S/C32H45N3O3/c1-23-12-8-7-11-15-28-30(24-13-9-5-4-6-10-14-24)27-17-16-25(32(37)38)21-29(27)35(28)22-26(20-23)31(36)33-18-19-34(2)3/h7-8,11-12,16-17,21,23-24,26H,4-6,9-10,13-15,18-20,22H2,1-3H3,(H,33,36)(H,37,38)/b11-7-,12-8-.
What are the key properties of (3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid?
(3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid has a molecular weight of 519.73 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-18-cyclooctyl-9-[2-(dimethylamino)ethylcarbamoyl]-7-methyl-11-azatricyclo[9.7.0.012,17]octadeca-1(18),3,5,12(17),13,15-hexaene-14-carboxylic acid is sourced from PubChem (CID 143186737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).