2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile

C19H18N2O2 — CID 91278846

IUPAC2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3[C@H]3C[C@H]32)cc1
InChIInChI=1S/C19H18N2O2/c20-8-7-10-1-3-11(4-2-10)21-18(22)16-12-5-6-13(15-9-14(12)15)17(16)19(21)23/h1-4,12-15,22-23H,5-7,9H2/t12-,13+,14+,15-
InChIKeyZLLCNMVNFJIRCT-PYHGIMPFSA-N
MW306.37 g/mol
LogP3.57
Rot. Bonds2

About 2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile

2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile (PubChem CID 91278846) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile
PubChem CID91278846
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3[C@H]3C[C@H]32)cc1
InChIInChI=1S/C19H18N2O2/c20-8-7-10-1-3-11(4-2-10)21-18(22)16-12-5-6-13(15-9-14(12)15)17(16)19(21)23/h1-4,12-15,22-23H,5-7,9H2/t12-,13+,14+,15-
InChIKeyZLLCNMVNFJIRCT-PYHGIMPFSA-N
XLogP3.57
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile (CID 91278846) is 2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile is N#CCc1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3[C@H]3C[C@H]32)cc1.
What is the InChIKey of 2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile?
The InChIKey is ZLLCNMVNFJIRCT-PYHGIMPFSA-N. The full InChI is InChI=1S/C19H18N2O2/c20-8-7-10-1-3-11(4-2-10)21-18(22)16-12-5-6-13(15-9-14(12)15)17(16)19(21)23/h1-4,12-15,22-23H,5-7,9H2/t12-,13+,14+,15-.
What are the key properties of 2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile?
2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile has a molecular weight of 306.37 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile is sourced from PubChem (CID 91278846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).