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

C33H43N3O4 — CID 143574802

IUPAC19-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
SMILESCC.CN(C)CCC(=O)N1CC2(COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C1
InChIInChI=1S/C31H37N3O4.C2H6/c1-32(2)15-14-27(35)33-17-31(18-33)19-34-25-16-22(30(36)37)12-13-23(25)28(21-8-4-3-5-9-21)29(34)24-10-6-7-11-26(24)38-20-31;1-2/h6-7,10-13,16,21H,3-5,8-9,14-15,17-20H2,1-2H3,(H,36,37);1-2H3
InChIKeyCFAKNNJGCJGELX-UHFFFAOYSA-N
MW545.72 g/mol
LogP6.25
Rot. Bonds5

About 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

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 (PubChem CID 143574802) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-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
PubChem CID143574802
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
IUPAC Name19-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
SMILESCC.CN(C)CCC(=O)N1CC2(COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C1
InChIInChI=1S/C31H37N3O4.C2H6/c1-32(2)15-14-27(35)33-17-31(18-33)19-34-25-16-22(30(36)37)12-13-23(25)28(21-8-4-3-5-9-21)29(34)24-10-6-7-11-26(24)38-20-31;1-2/h6-7,10-13,16,21H,3-5,8-9,14-15,17-20H2,1-2H3,(H,36,37);1-2H3
InChIKeyCFAKNNJGCJGELX-UHFFFAOYSA-N
XLogP6.25
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(4'S,10R)-19-cyclohexyl-4'-(dimethylamino)spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-10,2'-oxolane]-15-carboxylic acid
CID 46843091
19-cyclohexyl-10-[methyl-[2-(methylamino)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 50994521
methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68788134
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341
19-cyclohexyl-10-(2-methoxyethylamino)-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 50994448
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
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid
CID 123694583
N-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropyl]carbamate
CID 23152491
13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152820
19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-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 67344575
13-cyclohexyl-4-[[2-(dimethylamino)-2-oxoethyl]amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 66795259

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CN(C)CCC(=O)N1CC2(COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C1.
What is the InChIKey of 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?
The InChIKey is CFAKNNJGCJGELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4.C2H6/c1-32(2)15-14-27(35)33-17-31(18-33)19-34-25-16-22(30(36)37)12-13-23(25)28(21-8-4-3-5-9-21)29(34)24-10-6-7-11-26(24)38-20-31;1-2/h6-7,10-13,16,21H,3-5,8-9,14-15,17-20H2,1-2H3,(H,36,37);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 545.72 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143574802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).