3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one

C28H35N3OS — CID 26225062

IUPAC3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCCCN1CCC(N2CCc3c(cc(-c4cccc5ccsc45)c(=O)n3CC3CC3)C2)CC1
InChIInChI=1S/C28H35N3OS/c1-2-12-29-13-8-23(9-14-29)30-15-10-26-22(19-30)17-25(28(32)31(26)18-20-6-7-20)24-5-3-4-21-11-16-33-27(21)24/h3-5,11,16-17,20,23H,2,6-10,12-15,18-19H2,1H3
InChIKeyRBVNIKSPRIFJNR-UHFFFAOYSA-N
MW461.68 g/mol
LogP5.37
Rot. Bonds6

About 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one

3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one (PubChem CID 26225062) has the molecular formula C28H35N3OS and a molecular weight of 461.68 g/mol. Its IUPAC name is 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
PubChem CID26225062
Molecular FormulaC28H35N3OS
Molecular Weight461.68 g/mol
Exact Mass461.25
IUPAC Name3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCCCN1CCC(N2CCc3c(cc(-c4cccc5ccsc45)c(=O)n3CC3CC3)C2)CC1
InChIInChI=1S/C28H35N3OS/c1-2-12-29-13-8-23(9-14-29)30-15-10-26-22(19-30)17-25(28(32)31(26)18-20-6-7-20)24-5-3-4-21-11-16-33-27(21)24/h3-5,11,16-17,20,23H,2,6-10,12-15,18-19H2,1H3
InChIKeyRBVNIKSPRIFJNR-UHFFFAOYSA-N
XLogP5.37
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The IUPAC name of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one (CID 26225062) is 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one is CCCN1CCC(N2CCc3c(cc(-c4cccc5ccsc45)c(=O)n3CC3CC3)C2)CC1.
What is the InChIKey of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The InChIKey is RBVNIKSPRIFJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3OS/c1-2-12-29-13-8-23(9-14-29)30-15-10-26-22(19-30)17-25(28(32)31(26)18-20-6-7-20)24-5-3-4-21-11-16-33-27(21)24/h3-5,11,16-17,20,23H,2,6-10,12-15,18-19H2,1H3.
What are the key properties of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one?
3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one has a molecular weight of 461.68 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-(1-propylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one is sourced from PubChem (CID 26225062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).