1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone

C26H29FN4O — CID 70903981

IUPAC1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone
SMILESO=C(C1=CC=CNC1)N1CCC(Nc2cc(C3C=C(F)C=CC3)cc3c2=CNCC=3)CC1
InChIInChI=1S/C26H29FN4O/c27-22-5-1-3-18(14-22)21-13-19-6-10-29-17-24(19)25(15-21)30-23-7-11-31(12-8-23)26(32)20-4-2-9-28-16-20/h1-2,4-6,9,13-15,17-18,23,28-30H,3,7-8,10-12,16H2
InChIKeyAWWLVIIJPBDWDP-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.15
Rot. Bonds4

About 1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone

1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone (PubChem CID 70903981) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone
PubChem CID70903981
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone
SMILESO=C(C1=CC=CNC1)N1CCC(Nc2cc(C3C=C(F)C=CC3)cc3c2=CNCC=3)CC1
InChIInChI=1S/C26H29FN4O/c27-22-5-1-3-18(14-22)21-13-19-6-10-29-17-24(19)25(15-21)30-23-7-11-31(12-8-23)26(32)20-4-2-9-28-16-20/h1-2,4-6,9,13-15,17-18,23,28-30H,3,7-8,10-12,16H2
InChIKeyAWWLVIIJPBDWDP-UHFFFAOYSA-N
XLogP2.15
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of 1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone (CID 70903981) is 1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for 1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for 1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone is O=C(C1=CC=CNC1)N1CCC(Nc2cc(C3C=C(F)C=CC3)cc3c2=CNCC=3)CC1.
What is the InChIKey of 1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone?
The InChIKey is AWWLVIIJPBDWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c27-22-5-1-3-18(14-22)21-13-19-6-10-29-17-24(19)25(15-21)30-23-7-11-31(12-8-23)26(32)20-4-2-9-28-16-20/h1-2,4-6,9,13-15,17-18,23,28-30H,3,7-8,10-12,16H2.
What are the key properties of 1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone?
1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone has a molecular weight of 432.54 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 70903981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).