(10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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 67343175

IUPAC(10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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
SMILESCOc1ccc(C)c2c1OC[C@H](CCN)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C28H34N2O4/c1-17-8-11-23(33-2)27-24(17)26-25(19-6-4-3-5-7-19)21-10-9-20(28(31)32)14-22(21)30(26)15-18(12-13-29)16-34-27/h8-11,14,18-19H,3-7,12-13,15-16,29H2,1-2H3,(H,31,32)/t18-/m1/s1
InChIKeyJZAYDJRKXORSAM-GOSISDBHSA-N
MW462.59 g/mol
LogP5.73
Rot. Bonds5

About (10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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

(10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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 67343175) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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(10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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 CID67343175
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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
SMILESCOc1ccc(C)c2c1OC[C@H](CCN)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C28H34N2O4/c1-17-8-11-23(33-2)27-24(17)26-25(19-6-4-3-5-7-19)21-10-9-20(28(31)32)14-22(21)30(26)15-18(12-13-29)16-34-27/h8-11,14,18-19H,3-7,12-13,15-16,29H2,1-2H3,(H,31,32)/t18-/m1/s1
InChIKeyJZAYDJRKXORSAM-GOSISDBHSA-N
XLogP5.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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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Related Compounds

(10R)-19-cyclohexyl-6-methoxy-3-methyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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 67344814
(10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-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 66674685
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
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
(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
CID 24896632
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-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
(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
CID 44571719
methyl (10R)-19-cyclohexyl-10-(methylamino)-6-(piperidin-1-ylmethyl)-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 67344394
methyl 19-cyclohexyl-10-[2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]ethyl]-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 67343754
(8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
CID 59142815
(8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
CID 68706915

Frequently Asked Questions

What is the IUPAC name of (10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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 (10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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 67343175) is (10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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 (10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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 (10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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 COc1ccc(C)c2c1OC[C@H](CCN)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of (10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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 JZAYDJRKXORSAM-GOSISDBHSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-17-8-11-23(33-2)27-24(17)26-25(19-6-4-3-5-7-19)21-10-9-20(28(31)32)14-22(21)30(26)15-18(12-13-29)16-34-27/h8-11,14,18-19H,3-7,12-13,15-16,29H2,1-2H3,(H,31,32)/t18-/m1/s1.
What are the key properties of (10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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?
(10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-(2-aminoethyl)-19-cyclohexyl-6-methoxy-3-methyl-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 67343175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).