6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide

C26H27N5O4 — CID 11271421

IUPAC6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cc(C)c3ncc(C(N)=O)c(Nc4cccc5c4CCO5)c3c2)CC1
InChIInChI=1S/C26H27N5O4/c1-15-12-17(26(34)31-9-7-30(8-10-31)16(2)32)13-19-23(15)28-14-20(25(27)33)24(19)29-21-4-3-5-22-18(21)6-11-35-22/h3-5,12-14H,6-11H2,1-2H3,(H2,27,33)(H,28,29)
InChIKeyBHNLDCGQFXXSGE-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.62
Rot. Bonds4

About 6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide

6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide (PubChem CID 11271421) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide
PubChem CID11271421
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cc(C)c3ncc(C(N)=O)c(Nc4cccc5c4CCO5)c3c2)CC1
InChIInChI=1S/C26H27N5O4/c1-15-12-17(26(34)31-9-7-30(8-10-31)16(2)32)13-19-23(15)28-14-20(25(27)33)24(19)29-21-4-3-5-22-18(21)6-11-35-22/h3-5,12-14H,6-11H2,1-2H3,(H2,27,33)(H,28,29)
InChIKeyBHNLDCGQFXXSGE-UHFFFAOYSA-N
XLogP2.62
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide?
The IUPAC name of 6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide (CID 11271421) is 6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide?
The canonical SMILES for 6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide is CC(=O)N1CCN(C(=O)c2cc(C)c3ncc(C(N)=O)c(Nc4cccc5c4CCO5)c3c2)CC1.
What is the InChIKey of 6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide?
The InChIKey is BHNLDCGQFXXSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-15-12-17(26(34)31-9-7-30(8-10-31)16(2)32)13-19-23(15)28-14-20(25(27)33)24(19)29-21-4-3-5-22-18(21)6-11-35-22/h3-5,12-14H,6-11H2,1-2H3,(H2,27,33)(H,28,29).
What are the key properties of 6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide?
6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazine-1-carbonyl)-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 11271421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).