2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

C20H23N3O2 — CID 5156796

IUPAC2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESCOc1ccc(OC)c(-c2c(C#N)c(N)nc3c2CCCCCC3)c1
InChIInChI=1S/C20H23N3O2/c1-24-13-9-10-18(25-2)15(11-13)19-14-7-5-3-4-6-8-17(14)23-20(22)16(19)12-21/h9-11H,3-8H2,1-2H3,(H2,22,23)
InChIKeyPLYNSIBHYPJIKO-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.88
Rot. Bonds3

About 2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (PubChem CID 5156796) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
PubChem CID5156796
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESCOc1ccc(OC)c(-c2c(C#N)c(N)nc3c2CCCCCC3)c1
InChIInChI=1S/C20H23N3O2/c1-24-13-9-10-18(25-2)15(11-13)19-14-7-5-3-4-6-8-17(14)23-20(22)16(19)12-21/h9-11H,3-8H2,1-2H3,(H2,22,23)
InChIKeyPLYNSIBHYPJIKO-UHFFFAOYSA-N
XLogP3.88
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (CID 5156796) is 2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is COc1ccc(OC)c(-c2c(C#N)c(N)nc3c2CCCCCC3)c1.
What is the InChIKey of 2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The InChIKey is PLYNSIBHYPJIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-24-13-9-10-18(25-2)15(11-13)19-14-7-5-3-4-6-8-17(14)23-20(22)16(19)12-21/h9-11H,3-8H2,1-2H3,(H2,22,23).
What are the key properties of 2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile has a molecular weight of 337.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 5156796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).