(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

C29H34N2O4 — CID 46843091

IUPAC(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
SMILESCN(C)[C@@H]1CO[C@]2(COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C1
InChIInChI=1S/C29H34N2O4/c1-30(2)21-15-29(35-16-21)17-31-24-14-20(28(32)33)12-13-22(24)26(19-8-4-3-5-9-19)27(31)23-10-6-7-11-25(23)34-18-29/h6-7,10-14,19,21H,3-5,8-9,15-18H2,1-2H3,(H,32,33)/t21-,29+/m0/s1
InChIKeyDIYULVXSWPYKAC-KCWXNJEJSA-N
MW474.60 g/mol
LogP5.54
Rot. Bonds3

About (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

(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 (PubChem CID 46843091) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46843091
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name(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
SMILESCN(C)[C@@H]1CO[C@]2(COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C1
InChIInChI=1S/C29H34N2O4/c1-30(2)21-15-29(35-16-21)17-31-24-14-20(28(32)33)12-13-22(24)26(19-8-4-3-5-9-19)27(31)23-10-6-7-11-25(23)34-18-29/h6-7,10-14,19,21H,3-5,8-9,15-18H2,1-2H3,(H,32,33)/t21-,29+/m0/s1
InChIKeyDIYULVXSWPYKAC-KCWXNJEJSA-N
XLogP5.54
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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-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-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
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
(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
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
methyl (10S)-19-cyclohexyl-10-hydroxy-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 66674899
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341
methyl (10R)-10-amino-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 50994751
19-cyclohexyl-4'-(morpholin-4-ylmethyl)spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),5,13(18),14,16-hexaene-10,2'-oxolane]-15-carboxylic acid
CID 70876865
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
4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid
CID 123694583

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@@H]1CO[C@]2(COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C1.
What is the InChIKey of (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?
The InChIKey is DIYULVXSWPYKAC-KCWXNJEJSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-30(2)21-15-29(35-16-21)17-31-24-14-20(28(32)33)12-13-22(24)26(19-8-4-3-5-9-19)27(31)23-10-6-7-11-25(23)34-18-29/h6-7,10-14,19,21H,3-5,8-9,15-18H2,1-2H3,(H,32,33)/t21-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.60 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46843091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).