methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate

C16H13N3O2 — CID 166422805

IUPACmethyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(Nc3ccncc3)cncc12
InChIInChI=1S/C16H13N3O2/c1-21-16(20)13-4-2-3-12-14(13)9-18-10-15(12)19-11-5-7-17-8-6-11/h2-10H,1H3,(H,17,19)
InChIKeyVZUMEEORWUJZJP-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.16
Rot. Bonds3

About methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate

methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate (PubChem CID 166422805) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate
PubChem CID166422805
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Namemethyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(Nc3ccncc3)cncc12
InChIInChI=1S/C16H13N3O2/c1-21-16(20)13-4-2-3-12-14(13)9-18-10-15(12)19-11-5-7-17-8-6-11/h2-10H,1H3,(H,17,19)
InChIKeyVZUMEEORWUJZJP-UHFFFAOYSA-N
XLogP3.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-anilinopyridine-4-carboxylate
CID 14221935
methyl 4-anilinopyridine-3-carboxylate
CID 119016910
methyl 5-acetylisoquinoline-8-carboxylate
CID 146443452
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
1-[2-(pyridin-4-ylamino)phenyl]ethanone
CID 82536637
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 8-methylisoquinoline-5-carboxylate
CID 82574567
methyl cinnoline-5-carboxylate
CID 133080936
methyl 2-methyl-1-oxophthalazine-5-carboxylate
CID 167974102
methyl benzo[f]quinoline-7-carboxylate
CID 141374435
methyl 3-(2-nitroanilino)pyridine-4-carboxylate
CID 170913350
ethane;formamide;methyl 3-(pyridin-4-ylamino)benzoate
CID 143301248

Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate?
The IUPAC name of methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate (CID 166422805) is methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate?
The canonical SMILES for methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate is COC(=O)c1cccc2c(Nc3ccncc3)cncc12.
What is the InChIKey of methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate?
The InChIKey is VZUMEEORWUJZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-21-16(20)13-4-2-3-12-14(13)9-18-10-15(12)19-11-5-7-17-8-6-11/h2-10H,1H3,(H,17,19).
What are the key properties of methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate?
methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate is sourced from PubChem (CID 166422805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).