(4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile

C15H11ClN4O3 — CID 7033851

IUPAC(4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCOC1=C(C#N)[C@@H](c2cc3c(cc2Cl)OCO3)C(C#N)=C(N)N1
InChIInChI=1S/C15H11ClN4O3/c1-21-15-9(5-18)13(8(4-17)14(19)20-15)7-2-11-12(3-10(7)16)23-6-22-11/h2-3,13,20H,6,19H2,1H3/t13-/m0/s1
InChIKeyDDCOQDJQGGCQSR-ZDUSSCGKSA-N
MW330.73 g/mol
LogP1.83
Rot. Bonds2

About (4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile

(4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 7033851) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is (4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID7033851
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Name(4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCOC1=C(C#N)[C@@H](c2cc3c(cc2Cl)OCO3)C(C#N)=C(N)N1
InChIInChI=1S/C15H11ClN4O3/c1-21-15-9(5-18)13(8(4-17)14(19)20-15)7-2-11-12(3-10(7)16)23-6-22-11/h2-3,13,20H,6,19H2,1H3/t13-/m0/s1
InChIKeyDDCOQDJQGGCQSR-ZDUSSCGKSA-N
XLogP1.83
TPSA113.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of (4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile (CID 7033851) is (4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for (4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile is COC1=C(C#N)[C@@H](c2cc3c(cc2Cl)OCO3)C(C#N)=C(N)N1.
What is the InChIKey of (4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is DDCOQDJQGGCQSR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c1-21-15-9(5-18)13(8(4-17)14(19)20-15)7-2-11-12(3-10(7)16)23-6-22-11/h2-3,13,20H,6,19H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile?
(4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 330.73 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxy-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 7033851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).