3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride

C28H34Cl2N4O4 — CID 68895003

IUPAC3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc2cc3n(c2n1)CCN(CC(=O)N1CCOCC1)c1cccc(C2CCCCC2)c1-3
InChIInChI=1S/C28H32N4O4.2ClH/c33-25(30-13-15-36-16-14-30)18-31-11-12-32-24(17-20-9-10-22(28(34)35)29-27(20)32)26-21(7-4-8-23(26)31)19-5-2-1-3-6-19;;/h4,7-10,17,19H,1-3,5-6,11-16,18H2,(H,34,35);2*1H
InChIKeySAADVVVSYQBWNR-UHFFFAOYSA-N
MW561.51 g/mol
LogP4.97
Rot. Bonds4

About 3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride

3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride (PubChem CID 68895003) has the molecular formula C28H34Cl2N4O4 and a molecular weight of 561.51 g/mol. Its IUPAC name is 3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride
PubChem CID68895003
Molecular FormulaC28H34Cl2N4O4
Molecular Weight561.51 g/mol
Exact Mass560.20
IUPAC Name3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc2cc3n(c2n1)CCN(CC(=O)N1CCOCC1)c1cccc(C2CCCCC2)c1-3
InChIInChI=1S/C28H32N4O4.2ClH/c33-25(30-13-15-36-16-14-30)18-31-11-12-32-24(17-20-9-10-22(28(34)35)29-27(20)32)26-21(7-4-8-23(26)31)19-5-2-1-3-6-19;;/h4,7-10,17,19H,1-3,5-6,11-16,18H2,(H,34,35);2*1H
InChIKeySAADVVVSYQBWNR-UHFFFAOYSA-N
XLogP4.97
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride?
The IUPAC name of 3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride (CID 68895003) is 3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride.
What is the SMILES notation for 3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride?
The canonical SMILES for 3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)c1ccc2cc3n(c2n1)CCN(CC(=O)N1CCOCC1)c1cccc(C2CCCCC2)c1-3.
What is the InChIKey of 3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride?
The InChIKey is SAADVVVSYQBWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4.2ClH/c33-25(30-13-15-36-16-14-30)18-31-11-12-32-24(17-20-9-10-22(28(34)35)29-27(20)32)26-21(7-4-8-23(26)31)19-5-2-1-3-6-19;;/h4,7-10,17,19H,1-3,5-6,11-16,18H2,(H,34,35);2*1H.
What are the key properties of 3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride?
3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride has a molecular weight of 561.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;dihydrochloride is sourced from PubChem (CID 68895003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).