4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile

C20H16N2O2 — CID 91325650

IUPAC4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)c2ccccc12
InChIInChI=1S/C20H16N2O2/c21-10-13-7-8-16(15-4-2-1-3-14(13)15)22-19(23)17-11-5-6-12(9-11)18(17)20(22)24/h1-4,7-8,11-12,23-24H,5-6,9H2/t11-,12+
InChIKeyZPPLJSSJRDNBIJ-TXEJJXNPSA-N
MW316.36 g/mol
LogP4.28
Rot. Bonds1

About 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile

4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile (PubChem CID 91325650) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile
PubChem CID91325650
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)c2ccccc12
InChIInChI=1S/C20H16N2O2/c21-10-13-7-8-16(15-4-2-1-3-14(13)15)22-19(23)17-11-5-6-12(9-11)18(17)20(22)24/h1-4,7-8,11-12,23-24H,5-6,9H2/t11-,12+
InChIKeyZPPLJSSJRDNBIJ-TXEJJXNPSA-N
XLogP4.28
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile (CID 91325650) is 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)c2ccccc12.
What is the InChIKey of 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile?
The InChIKey is ZPPLJSSJRDNBIJ-TXEJJXNPSA-N. The full InChI is InChI=1S/C20H16N2O2/c21-10-13-7-8-16(15-4-2-1-3-14(13)15)22-19(23)17-11-5-6-12(9-11)18(17)20(22)24/h1-4,7-8,11-12,23-24H,5-6,9H2/t11-,12+.
What are the key properties of 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile?
4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 4.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 91325650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).