19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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

C30H37N3O3 — CID 24871545

IUPAC19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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
SMILESCN(C)CCN1CC2(COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C1
InChIInChI=1S/C30H37N3O3/c1-31(2)14-15-32-17-30(18-32)19-33-25-16-22(29(34)35)12-13-23(25)27(21-8-4-3-5-9-21)28(33)24-10-6-7-11-26(24)36-20-30/h6-7,10-13,16,21H,3-5,8-9,14-15,17-20H2,1-2H3,(H,34,35)
InChIKeyCBWBTGXYYAVXJC-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.31
Rot. Bonds5

About 19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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

19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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 (PubChem CID 24871545) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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.

Molecular Properties

Compound Name19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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
PubChem CID24871545
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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
SMILESCN(C)CCN1CC2(COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C1
InChIInChI=1S/C30H37N3O3/c1-31(2)14-15-32-17-30(18-32)19-33-25-16-22(29(34)35)12-13-23(25)27(21-8-4-3-5-9-21)28(33)24-10-6-7-11-26(24)36-20-30/h6-7,10-13,16,21H,3-5,8-9,14-15,17-20H2,1-2H3,(H,34,35)
InChIKeyCBWBTGXYYAVXJC-UHFFFAOYSA-N
XLogP5.31
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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?
The IUPAC name of 19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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 (CID 24871545) is 19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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.
What is the SMILES notation for 19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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?
The canonical SMILES for 19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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 is CN(C)CCN1CC2(COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C1.
What is the InChIKey of 19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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?
The InChIKey is CBWBTGXYYAVXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-31(2)14-15-32-17-30(18-32)19-33-25-16-22(29(34)35)12-13-23(25)27(21-8-4-3-5-9-21)28(33)24-10-6-7-11-26(24)36-20-30/h6-7,10-13,16,21H,3-5,8-9,14-15,17-20H2,1-2H3,(H,34,35).
What are the key properties of 19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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?
19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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 has a molecular weight of 487.64 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-1'-[2-(dimethylamino)ethyl]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 is sourced from PubChem (CID 24871545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).