1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide

C28H32N4O4 — CID 91360689

IUPAC1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide
SMILESCOCc1ccc2c(C(N)=O)cc(=O)n(CCN3CCC(NCc4ccc5occc5c4)CC3)c2c1
InChIInChI=1S/C28H32N4O4/c1-35-18-20-2-4-23-24(28(29)34)16-27(33)32(25(23)15-20)12-11-31-9-6-22(7-10-31)30-17-19-3-5-26-21(14-19)8-13-36-26/h2-5,8,13-16,22,30H,6-7,9-12,17-18H2,1H3,(H2,29,34)
InChIKeyBOHPFIKIETWJDQ-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.25
Rot. Bonds9

About 1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide

1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide (PubChem CID 91360689) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide
PubChem CID91360689
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide
SMILESCOCc1ccc2c(C(N)=O)cc(=O)n(CCN3CCC(NCc4ccc5occc5c4)CC3)c2c1
InChIInChI=1S/C28H32N4O4/c1-35-18-20-2-4-23-24(28(29)34)16-27(33)32(25(23)15-20)12-11-31-9-6-22(7-10-31)30-17-19-3-5-26-21(14-19)8-13-36-26/h2-5,8,13-16,22,30H,6-7,9-12,17-18H2,1H3,(H2,29,34)
InChIKeyBOHPFIKIETWJDQ-UHFFFAOYSA-N
XLogP3.25
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide?
The IUPAC name of 1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide (CID 91360689) is 1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide.
What is the SMILES notation for 1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide?
The canonical SMILES for 1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide is COCc1ccc2c(C(N)=O)cc(=O)n(CCN3CCC(NCc4ccc5occc5c4)CC3)c2c1.
What is the InChIKey of 1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide?
The InChIKey is BOHPFIKIETWJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-35-18-20-2-4-23-24(28(29)34)16-27(33)32(25(23)15-20)12-11-31-9-6-22(7-10-31)30-17-19-3-5-26-21(14-19)8-13-36-26/h2-5,8,13-16,22,30H,6-7,9-12,17-18H2,1H3,(H2,29,34).
What are the key properties of 1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide?
1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide is sourced from PubChem (CID 91360689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).