(3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile

C13H19N3 — CID 10488977

IUPAC(3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile
SMILESN#C[C@@H]1CC[C@@H]2C[C@H]1N1C3CCC(CC3)N21
InChIInChI=1S/C13H19N3/c14-8-9-1-2-12-7-13(9)16-11-5-3-10(4-6-11)15(12)16/h9-13H,1-7H2/t9-,10?,11?,12+,13+/m0/s1
InChIKeyUPVLPHVAHDCUKU-UHYZFRFASA-N
MW217.32 g/mol
LogP1.90
Rot. Bonds

About (3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile

(3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile (PubChem CID 10488977) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is (3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile.

Molecular Properties

Compound Name(3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile
PubChem CID10488977
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name(3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile
SMILESN#C[C@@H]1CC[C@@H]2C[C@H]1N1C3CCC(CC3)N21
InChIInChI=1S/C13H19N3/c14-8-9-1-2-12-7-13(9)16-11-5-3-10(4-6-11)15(12)16/h9-13H,1-7H2/t9-,10?,11?,12+,13+/m0/s1
InChIKeyUPVLPHVAHDCUKU-UHYZFRFASA-N
XLogP1.90
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile?
The IUPAC name of (3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile (CID 10488977) is (3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile.
What is the SMILES notation for (3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile?
The canonical SMILES for (3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile is N#C[C@@H]1CC[C@@H]2C[C@H]1N1C3CCC(CC3)N21.
What is the InChIKey of (3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile?
The InChIKey is UPVLPHVAHDCUKU-UHYZFRFASA-N. The full InChI is InChI=1S/C13H19N3/c14-8-9-1-2-12-7-13(9)16-11-5-3-10(4-6-11)15(12)16/h9-13H,1-7H2/t9-,10?,11?,12+,13+/m0/s1.
What are the key properties of (3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile?
(3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile has a molecular weight of 217.32 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,7R)-2,8-diazatetracyclo[7.2.2.13,7.02,8]tetradecane-4-carbonitrile is sourced from PubChem (CID 10488977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).