N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide

C27H34N4O4 — CID 139269097

IUPACN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc(-c3ccc(N4CCOCC4)nc3)c3c(c2)C(C)CO3)C(=O)N1
InChIInChI=1S/C27H34N4O4/c1-16-10-18(3)30-27(33)23(16)14-29-26(32)20-11-21-17(2)15-35-25(21)22(12-20)19-4-5-24(28-13-19)31-6-8-34-9-7-31/h4-5,11-13,16-18,23H,6-10,14-15H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyQAEHRCROQXOEGX-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.97
Rot. Bonds5

About N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide

N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 139269097) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID139269097
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc(-c3ccc(N4CCOCC4)nc3)c3c(c2)C(C)CO3)C(=O)N1
InChIInChI=1S/C27H34N4O4/c1-16-10-18(3)30-27(33)23(16)14-29-26(32)20-11-21-17(2)15-35-25(21)22(12-20)19-4-5-24(28-13-19)31-6-8-34-9-7-31/h4-5,11-13,16-18,23H,6-10,14-15H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyQAEHRCROQXOEGX-UHFFFAOYSA-N
XLogP2.97
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 139269097) is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide is CC1CC(C)C(CNC(=O)c2cc(-c3ccc(N4CCOCC4)nc3)c3c(c2)C(C)CO3)C(=O)N1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is QAEHRCROQXOEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-16-10-18(3)30-27(33)23(16)14-29-26(32)20-11-21-17(2)15-35-25(21)22(12-20)19-4-5-24(28-13-19)31-6-8-34-9-7-31/h4-5,11-13,16-18,23H,6-10,14-15H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-7-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 139269097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).