4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide

C27H31N5O3 — CID 11306002

IUPAC4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide
SMILESCc1cc(C(=O)N2CCC(N(C)C)CC2)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12
InChIInChI=1S/C27H31N5O3/c1-16-13-17(27(34)32-10-7-18(8-11-32)31(2)3)14-20-24(16)29-15-21(26(28)33)25(20)30-22-5-4-6-23-19(22)9-12-35-23/h4-6,13-15,18H,7-12H2,1-3H3,(H2,28,33)(H,29,30)
InChIKeyYFHAPJRVKGEYDQ-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.49
Rot. Bonds5

About 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide

4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide (PubChem CID 11306002) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide
PubChem CID11306002
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide
SMILESCc1cc(C(=O)N2CCC(N(C)C)CC2)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12
InChIInChI=1S/C27H31N5O3/c1-16-13-17(27(34)32-10-7-18(8-11-32)31(2)3)14-20-24(16)29-15-21(26(28)33)25(20)30-22-5-4-6-23-19(22)9-12-35-23/h4-6,13-15,18H,7-12H2,1-3H3,(H2,28,33)(H,29,30)
InChIKeyYFHAPJRVKGEYDQ-UHFFFAOYSA-N
XLogP3.49
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide (CID 11306002) is 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide is Cc1cc(C(=O)N2CCC(N(C)C)CC2)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide?
The InChIKey is YFHAPJRVKGEYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-16-13-17(27(34)32-10-7-18(8-11-32)31(2)3)14-20-24(16)29-15-21(26(28)33)25(20)30-22-5-4-6-23-19(22)9-12-35-23/h4-6,13-15,18H,7-12H2,1-3H3,(H2,28,33)(H,29,30).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide?
4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-[4-(dimethylamino)piperidine-1-carbonyl]-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 11306002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).