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

C23H34N2 — CID 57048563

IUPAC(2S,12R)-2-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene
SMILESC1=CCN2C3=C(CC1)CC[C@@H](C1CCCCCC1)C3=C1CCNC[C@@H]12
InChIInChI=1S/C23H34N2/c1-2-5-9-17(8-4-1)19-12-11-18-10-6-3-7-15-25-21-16-24-14-13-20(21)22(19)23(18)25/h3,7,17,19,21,24H,1-2,4-6,8-16H2/t19-,21-/m0/s1
InChIKeyPJWAHQYXSNNNSL-FPOVZHCZSA-N
MW338.54 g/mol
LogP4.95
Rot. Bonds1

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

(2S,12R)-2-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene (PubChem CID 57048563) has the molecular formula C23H34N2 and a molecular weight of 338.54 g/mol. Its IUPAC name is (2S,12R)-2-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene.

Molecular Properties

Compound Name(2S,12R)-2-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene
PubChem CID57048563
Molecular FormulaC23H34N2
Molecular Weight338.54 g/mol
Exact Mass338.27
IUPAC Name(2S,12R)-2-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene
SMILESC1=CCN2C3=C(CC1)CC[C@@H](C1CCCCCC1)C3=C1CCNC[C@@H]12
InChIInChI=1S/C23H34N2/c1-2-5-9-17(8-4-1)19-12-11-18-10-6-3-7-15-25-21-16-24-14-13-20(21)22(19)23(18)25/h3,7,17,19,21,24H,1-2,4-6,8-16H2/t19-,21-/m0/s1
InChIKeyPJWAHQYXSNNNSL-FPOVZHCZSA-N
XLogP4.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 54.95
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-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene?
The IUPAC name of (2S,12R)-2-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene (CID 57048563) is (2S,12R)-2-cycloheptyl-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-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene?
The canonical SMILES for (2S,12R)-2-cycloheptyl-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](C1CCCCCC1)C3=C1CCNC[C@@H]12.
What is the InChIKey of (2S,12R)-2-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene?
The InChIKey is PJWAHQYXSNNNSL-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H34N2/c1-2-5-9-17(8-4-1)19-12-11-18-10-6-3-7-15-25-21-16-24-14-13-20(21)22(19)23(18)25/h3,7,17,19,21,24H,1-2,4-6,8-16H2/t19-,21-/m0/s1.
What are the key properties of (2S,12R)-2-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene?
(2S,12R)-2-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene has a molecular weight of 338.54 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,12R)-2-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene is sourced from PubChem (CID 57048563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).