19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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

C31H39N3O4 — CID 50994523

IUPAC19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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
SMILESCN(CCN1CCOCC1)C1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C31H39N3O4/c1-32(13-14-33-15-17-37-18-16-33)24-20-34-27-19-23(31(35)36)11-12-25(27)29(22-7-3-2-4-8-22)30(34)26-9-5-6-10-28(26)38-21-24/h5-6,9-12,19,22,24H,2-4,7-8,13-18,20-21H2,1H3,(H,35,36)
InChIKeyXIDPKKCVWSCHRR-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.08
Rot. Bonds6

About 19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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

19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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 (PubChem CID 50994523) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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.

Molecular Properties

Compound Name19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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
PubChem CID50994523
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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
SMILESCN(CCN1CCOCC1)C1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C31H39N3O4/c1-32(13-14-33-15-17-37-18-16-33)24-20-34-27-19-23(31(35)36)11-12-25(27)29(22-7-3-2-4-8-22)30(34)26-9-5-6-10-28(26)38-21-24/h5-6,9-12,19,22,24H,2-4,7-8,13-18,20-21H2,1H3,(H,35,36)
InChIKeyXIDPKKCVWSCHRR-UHFFFAOYSA-N
XLogP5.08
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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?
The IUPAC name of 19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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 50994523) is 19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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.
What is the SMILES notation for 19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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?
The canonical SMILES for 19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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 is CN(CCN1CCOCC1)C1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.
What is the InChIKey of 19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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?
The InChIKey is XIDPKKCVWSCHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-32(13-14-33-15-17-37-18-16-33)24-20-34-27-19-23(31(35)36)11-12-25(27)29(22-7-3-2-4-8-22)30(34)26-9-5-6-10-28(26)38-21-24/h5-6,9-12,19,22,24H,2-4,7-8,13-18,20-21H2,1H3,(H,35,36).
What are the key properties of 19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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?
19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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 has a molecular weight of 517.67 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-10-[methyl(2-morpholin-4-ylethyl)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 is sourced from PubChem (CID 50994523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).