(10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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

C28H34N2O4 — CID 50994680

IUPAC(10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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(C)CCO[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C28H34N2O4/c1-29(2)14-15-33-21-17-30-24-16-20(28(31)32)12-13-22(24)26(19-8-4-3-5-9-19)27(30)23-10-6-7-11-25(23)34-18-21/h6-7,10-13,16,19,21H,3-5,8-9,14-15,17-18H2,1-2H3,(H,31,32)/t21-/m0/s1
InChIKeyBNMSCZFTABZGJK-NRFANRHFSA-N
MW462.59 g/mol
LogP5.39
Rot. Bonds6

About (10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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

(10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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 50994680) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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 Name(10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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 CID50994680
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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(C)CCO[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C28H34N2O4/c1-29(2)14-15-33-21-17-30-24-16-20(28(31)32)12-13-22(24)26(19-8-4-3-5-9-19)27(30)23-10-6-7-11-25(23)34-18-21/h6-7,10-13,16,19,21H,3-5,8-9,14-15,17-18H2,1-2H3,(H,31,32)/t21-/m0/s1
InChIKeyBNMSCZFTABZGJK-NRFANRHFSA-N
XLogP5.39
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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 (10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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 (10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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 50994680) is (10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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 (10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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 (10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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(C)CCO[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.
What is the InChIKey of (10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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 BNMSCZFTABZGJK-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-29(2)14-15-33-21-17-30-24-16-20(28(31)32)12-13-22(24)26(19-8-4-3-5-9-19)27(30)23-10-6-7-11-25(23)34-18-21/h6-7,10-13,16,19,21H,3-5,8-9,14-15,17-18H2,1-2H3,(H,31,32)/t21-/m0/s1.
What are the key properties of (10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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?
(10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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 462.59 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-19-cyclohexyl-10-[2-(dimethylamino)ethoxy]-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 50994680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).