2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C30H25ClN4O4 — CID 3838729

IUPAC2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C30H25ClN4O4/c1-18-13-26-28(30(36)35(18)16-21-8-5-6-12-34-21)27(22(15-32)29(33)39-26)19-10-11-24(25(14-19)37-2)38-17-20-7-3-4-9-23(20)31/h3-14,27H,16-17,33H2,1-2H3
InChIKeyVECZLRJILRTSFI-UHFFFAOYSA-N
MW541.01 g/mol
LogP5.06
Rot. Bonds7

About 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 3838729) has the molecular formula C30H25ClN4O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID3838729
Molecular FormulaC30H25ClN4O4
Molecular Weight541.01 g/mol
Exact Mass540.16
IUPAC Name2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C30H25ClN4O4/c1-18-13-26-28(30(36)35(18)16-21-8-5-6-12-34-21)27(22(15-32)29(33)39-26)19-10-11-24(25(14-19)37-2)38-17-20-7-3-4-9-23(20)31/h3-14,27H,16-17,33H2,1-2H3
InChIKeyVECZLRJILRTSFI-UHFFFAOYSA-N
XLogP5.06
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 3838729) is 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)ccc1OCc1ccccc1Cl.
What is the InChIKey of 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is VECZLRJILRTSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O4/c1-18-13-26-28(30(36)35(18)16-21-8-5-6-12-34-21)27(22(15-32)29(33)39-26)19-10-11-24(25(14-19)37-2)38-17-20-7-3-4-9-23(20)31/h3-14,27H,16-17,33H2,1-2H3.
What are the key properties of 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 541.01 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 3838729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).