(1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

C22H36N2 — CID 118712528

IUPAC(1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESC1=C2CCCN(CC3CCCCC3)[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2
InChIInChI=1S/C22H36N2/c1-2-7-17(8-3-1)15-24-12-6-9-18-13-19-14-20(22(18)24)16-23-11-5-4-10-21(19)23/h13,17,19-22H,1-12,14-16H2/t19-,20+,21+,22+/m0/s1
InChIKeyVRWPUJQAOGQERR-DXBBTUNJSA-N
MW328.54 g/mol
LogP4.46
Rot. Bonds2

About (1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

(1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (PubChem CID 118712528) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is (1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.

Molecular Properties

Compound Name(1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
PubChem CID118712528
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name(1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESC1=C2CCCN(CC3CCCCC3)[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2
InChIInChI=1S/C22H36N2/c1-2-7-17(8-3-1)15-24-12-6-9-18-13-19-14-20(22(18)24)16-23-11-5-4-10-21(19)23/h13,17,19-22H,1-12,14-16H2/t19-,20+,21+,22+/m0/s1
InChIKeyVRWPUJQAOGQERR-DXBBTUNJSA-N
XLogP4.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
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 (1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The IUPAC name of (1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (CID 118712528) is (1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.
What is the SMILES notation for (1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The canonical SMILES for (1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is C1=C2CCCN(CC3CCCCC3)[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2.
What is the InChIKey of (1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The InChIKey is VRWPUJQAOGQERR-DXBBTUNJSA-N. The full InChI is InChI=1S/C22H36N2/c1-2-7-17(8-3-1)15-24-12-6-9-18-13-19-14-20(22(18)24)16-23-11-5-4-10-21(19)23/h13,17,19-22H,1-12,14-16H2/t19-,20+,21+,22+/m0/s1.
What are the key properties of (1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
(1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene has a molecular weight of 328.54 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,10R)-3-(cyclohexylmethyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is sourced from PubChem (CID 118712528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).