(3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

C18H18ClN3O2 — CID 40640338

IUPAC(3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)[C@@H]1Cc2c(C#N)c(N)n(-c3ccc(Cl)cc3)c(=O)c2CO1
InChIInChI=1S/C18H18ClN3O2/c1-10(2)16-7-13-14(8-20)17(21)22(18(23)15(13)9-24-16)12-5-3-11(19)4-6-12/h3-6,10,16H,7,9,21H2,1-2H3/t16-/m0/s1
InChIKeyBHLZQGXUFGONGB-INIZCTEOSA-N
MW343.81 g/mol
LogP3.04
Rot. Bonds2

About (3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

(3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 40640338) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is (3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name(3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID40640338
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name(3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)[C@@H]1Cc2c(C#N)c(N)n(-c3ccc(Cl)cc3)c(=O)c2CO1
InChIInChI=1S/C18H18ClN3O2/c1-10(2)16-7-13-14(8-20)17(21)22(18(23)15(13)9-24-16)12-5-3-11(19)4-6-12/h3-6,10,16H,7,9,21H2,1-2H3/t16-/m0/s1
InChIKeyBHLZQGXUFGONGB-INIZCTEOSA-N
XLogP3.04
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of (3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (CID 40640338) is (3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for (3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for (3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is CC(C)[C@@H]1Cc2c(C#N)c(N)n(-c3ccc(Cl)cc3)c(=O)c2CO1.
What is the InChIKey of (3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is BHLZQGXUFGONGB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-10(2)16-7-13-14(8-20)17(21)22(18(23)15(13)9-24-16)12-5-3-11(19)4-6-12/h3-6,10,16H,7,9,21H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
(3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 343.81 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-amino-7-(4-chlorophenyl)-8-oxo-3-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 40640338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).