2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile

C21H22N2 — CID 155028479

IUPAC2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile
SMILESC[C@@]12N[C@@](C)(c3ccccc3[C@@]3(CC#N)CC31)C1C=CC=CC12
InChIInChI=1S/C21H22N2/c1-19-14-7-3-4-8-15(14)20(2,23-19)18-13-21(18,11-12-22)17-10-6-5-9-16(17)19/h3-10,14-15,18,23H,11,13H2,1-2H3/t14?,15?,18?,19-,20+,21-/m1/s1
InChIKeyRFOFLTGUIHGFMF-FLRBDLFJSA-N
MW302.42 g/mol
LogP3.81
Rot. Bonds1

About 2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile

2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile (PubChem CID 155028479) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile
PubChem CID155028479
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile
SMILESC[C@@]12N[C@@](C)(c3ccccc3[C@@]3(CC#N)CC31)C1C=CC=CC12
InChIInChI=1S/C21H22N2/c1-19-14-7-3-4-8-15(14)20(2,23-19)18-13-21(18,11-12-22)17-10-6-5-9-16(17)19/h3-10,14-15,18,23H,11,13H2,1-2H3/t14?,15?,18?,19-,20+,21-/m1/s1
InChIKeyRFOFLTGUIHGFMF-FLRBDLFJSA-N
XLogP3.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile?
The IUPAC name of 2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile (CID 155028479) is 2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile?
The canonical SMILES for 2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile is C[C@@]12N[C@@](C)(c3ccccc3[C@@]3(CC#N)CC31)C1C=CC=CC12.
What is the InChIKey of 2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile?
The InChIKey is RFOFLTGUIHGFMF-FLRBDLFJSA-N. The full InChI is InChI=1S/C21H22N2/c1-19-14-7-3-4-8-15(14)20(2,23-19)18-13-21(18,11-12-22)17-10-6-5-9-16(17)19/h3-10,14-15,18,23H,11,13H2,1-2H3/t14?,15?,18?,19-,20+,21-/m1/s1.
What are the key properties of 2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile?
2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile has a molecular weight of 302.42 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile is sourced from PubChem (CID 155028479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).