(2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene

C22H32N2 — CID 57044073

IUPAC(2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene
SMILESC1=CCN2C3=C(CC1)CC[C@@H](C1CCCCC1)C3=C1CCNC[C@@H]12
InChIInChI=1S/C22H32N2/c1-3-7-16(8-4-1)18-11-10-17-9-5-2-6-14-24-20-15-23-13-12-19(20)21(18)22(17)24/h2,6,16,18,20,23H,1,3-5,7-15H2/t18-,20-/m0/s1
InChIKeyONGVRNBBBYNRSN-ICSRJNTNSA-N
MW324.51 g/mol
LogP4.55
Rot. Bonds1

About (2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene

(2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene (PubChem CID 57044073) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is (2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene.

Molecular Properties

Compound Name(2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene
PubChem CID57044073
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name(2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene
SMILESC1=CCN2C3=C(CC1)CC[C@@H](C1CCCCC1)C3=C1CCNC[C@@H]12
InChIInChI=1S/C22H32N2/c1-3-7-16(8-4-1)18-11-10-17-9-5-2-6-14-24-20-15-23-13-12-19(20)21(18)22(17)24/h2,6,16,18,20,23H,1,3-5,7-15H2/t18-,20-/m0/s1
InChIKeyONGVRNBBBYNRSN-ICSRJNTNSA-N
XLogP4.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene?
The IUPAC name of (2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene (CID 57044073) is (2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene.
What is the SMILES notation for (2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene?
The canonical SMILES for (2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene is C1=CCN2C3=C(CC1)CC[C@@H](C1CCCCC1)C3=C1CCNC[C@@H]12.
What is the InChIKey of (2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene?
The InChIKey is ONGVRNBBBYNRSN-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H32N2/c1-3-7-16(8-4-1)18-11-10-17-9-5-2-6-14-24-20-15-23-13-12-19(20)21(18)22(17)24/h2,6,16,18,20,23H,1,3-5,7-15H2/t18-,20-/m0/s1.
What are the key properties of (2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene?
(2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene has a molecular weight of 324.51 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene is sourced from PubChem (CID 57044073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).