2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide

C23H21N5O3 — CID 172598848

IUPAC2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide
SMILESCC1CC(Nc2cc3c(C(=O)NCc4cccc(=O)[nH]4)c(C#N)oc3cn2)CC2C=C12
InChIInChI=1S/C23H21N5O3/c1-12-5-15(6-13-7-16(12)13)27-20-8-17-19(11-25-20)31-18(9-24)22(17)23(30)26-10-14-3-2-4-21(29)28-14/h2-4,7-8,11-13,15H,5-6,10H2,1H3,(H,25,27)(H,26,30)(H,28,29)
InChIKeyRZYCJESPXJROEW-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.08
Rot. Bonds5

About 2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide

2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide (PubChem CID 172598848) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide
PubChem CID172598848
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide
SMILESCC1CC(Nc2cc3c(C(=O)NCc4cccc(=O)[nH]4)c(C#N)oc3cn2)CC2C=C12
InChIInChI=1S/C23H21N5O3/c1-12-5-15(6-13-7-16(12)13)27-20-8-17-19(11-25-20)31-18(9-24)22(17)23(30)26-10-14-3-2-4-21(29)28-14/h2-4,7-8,11-13,15H,5-6,10H2,1H3,(H,25,27)(H,26,30)(H,28,29)
InChIKeyRZYCJESPXJROEW-UHFFFAOYSA-N
XLogP3.08
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide (CID 172598848) is 2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide is CC1CC(Nc2cc3c(C(=O)NCc4cccc(=O)[nH]4)c(C#N)oc3cn2)CC2C=C12.
What is the InChIKey of 2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is RZYCJESPXJROEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-12-5-15(6-13-7-16(12)13)27-20-8-17-19(11-25-20)31-18(9-24)22(17)23(30)26-10-14-3-2-4-21(29)28-14/h2-4,7-8,11-13,15H,5-6,10H2,1H3,(H,25,27)(H,26,30)(H,28,29).
What are the key properties of 2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide?
2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 172598848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).