1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one

C23H25Cl2N3O2 — CID 58579381

IUPAC1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncccc2n1CCN1CC[C@H](CCc2ccc(Cl)c(Cl)c2)[C@H](O)C1
InChIInChI=1S/C23H25Cl2N3O2/c24-18-6-4-16(14-19(18)25)3-5-17-9-11-27(15-22(17)29)12-13-28-21-2-1-10-26-20(21)7-8-23(28)30/h1-2,4,6-8,10,14,17,22,29H,3,5,9,11-13,15H2/t17-,22+/m0/s1
InChIKeyCSQADTKFFFBGPB-HTAPYJJXSA-N
MW446.38 g/mol
LogP4.02
Rot. Bonds6

About 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one

1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one (PubChem CID 58579381) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
PubChem CID58579381
Molecular FormulaC23H25Cl2N3O2
Molecular Weight446.38 g/mol
Exact Mass445.13
IUPAC Name1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncccc2n1CCN1CC[C@H](CCc2ccc(Cl)c(Cl)c2)[C@H](O)C1
InChIInChI=1S/C23H25Cl2N3O2/c24-18-6-4-16(14-19(18)25)3-5-17-9-11-27(15-22(17)29)12-13-28-21-2-1-10-26-20(21)7-8-23(28)30/h1-2,4,6-8,10,14,17,22,29H,3,5,9,11-13,15H2/t17-,22+/m0/s1
InChIKeyCSQADTKFFFBGPB-HTAPYJJXSA-N
XLogP4.02
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one?
The IUPAC name of 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one (CID 58579381) is 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one.
What is the SMILES notation for 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one?
The canonical SMILES for 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one is O=c1ccc2ncccc2n1CCN1CC[C@H](CCc2ccc(Cl)c(Cl)c2)[C@H](O)C1.
What is the InChIKey of 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one?
The InChIKey is CSQADTKFFFBGPB-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c24-18-6-4-16(14-19(18)25)3-5-17-9-11-27(15-22(17)29)12-13-28-21-2-1-10-26-20(21)7-8-23(28)30/h1-2,4,6-8,10,14,17,22,29H,3,5,9,11-13,15H2/t17-,22+/m0/s1.
What are the key properties of 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one?
1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one has a molecular weight of 446.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one is sourced from PubChem (CID 58579381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).