N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide

C27H31N5O3 — CID 139269104

IUPACN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(c(-c3ccc(N4CCNCC4)nc3)c1)OC(C)C2
InChIInChI=1S/C27H31N5O3/c1-16-10-17(2)31-27(34)23(16)15-30-26(33)21-12-20-11-18(3)35-25(20)22(13-21)19-4-5-24(29-14-19)32-8-6-28-7-9-32/h4-5,10,12-14,18,23,28H,6-9,11,15H2,1-3H3,(H,30,33)
InChIKeyWLBJBRQTCBMTLM-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.78
Rot. Bonds5

About N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 139269104) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID139269104
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(c(-c3ccc(N4CCNCC4)nc3)c1)OC(C)C2
InChIInChI=1S/C27H31N5O3/c1-16-10-17(2)31-27(34)23(16)15-30-26(33)21-12-20-11-18(3)35-25(20)22(13-21)19-4-5-24(29-14-19)32-8-6-28-7-9-32/h4-5,10,12-14,18,23,28H,6-9,11,15H2,1-3H3,(H,30,33)
InChIKeyWLBJBRQTCBMTLM-UHFFFAOYSA-N
XLogP2.78
TPSA95.92 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 ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 139269104) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(c(-c3ccc(N4CCNCC4)nc3)c1)OC(C)C2.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is WLBJBRQTCBMTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-16-10-17(2)31-27(34)23(16)15-30-26(33)21-12-20-11-18(3)35-25(20)22(13-21)19-4-5-24(29-14-19)32-8-6-28-7-9-32/h4-5,10,12-14,18,23,28H,6-9,11,15H2,1-3H3,(H,30,33).
What are the key properties of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 2.78, 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-oxo-3H-pyridin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 139269104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).