2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide

C32H45N5O3 — CID 139269157

IUPAC2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide
SMILESCCCC1CC(C)NC(=O)C1CNC(=O)c1cc2c(c(-c3ccc(N4CCNCC4)nc3)c1)OC(C)(C(C)C)C2
InChIInChI=1S/C32H45N5O3/c1-6-7-22-14-21(4)36-31(39)27(22)19-35-30(38)24-15-25-17-32(5,20(2)3)40-29(25)26(16-24)23-8-9-28(34-18-23)37-12-10-33-11-13-37/h8-9,15-16,18,20-22,27,33H,6-7,10-14,17,19H2,1-5H3,(H,35,38)(H,36,39)
InChIKeyYXYZCOHLXXEEAQ-UHFFFAOYSA-N
MW547.74 g/mol
LogP4.18
Rot. Bonds8

About 2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide

2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide (PubChem CID 139269157) has the molecular formula C32H45N5O3 and a molecular weight of 547.74 g/mol. Its IUPAC name is 2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide
PubChem CID139269157
Molecular FormulaC32H45N5O3
Molecular Weight547.74 g/mol
Exact Mass547.35
IUPAC Name2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide
SMILESCCCC1CC(C)NC(=O)C1CNC(=O)c1cc2c(c(-c3ccc(N4CCNCC4)nc3)c1)OC(C)(C(C)C)C2
InChIInChI=1S/C32H45N5O3/c1-6-7-22-14-21(4)36-31(39)27(22)19-35-30(38)24-15-25-17-32(5,20(2)3)40-29(25)26(16-24)23-8-9-28(34-18-23)37-12-10-33-11-13-37/h8-9,15-16,18,20-22,27,33H,6-7,10-14,17,19H2,1-5H3,(H,35,38)(H,36,39)
InChIKeyYXYZCOHLXXEEAQ-UHFFFAOYSA-N
XLogP4.18
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.74
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide?
The IUPAC name of 2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide (CID 139269157) is 2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for 2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide is CCCC1CC(C)NC(=O)C1CNC(=O)c1cc2c(c(-c3ccc(N4CCNCC4)nc3)c1)OC(C)(C(C)C)C2.
What is the InChIKey of 2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide?
The InChIKey is YXYZCOHLXXEEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O3/c1-6-7-22-14-21(4)36-31(39)27(22)19-35-30(38)24-15-25-17-32(5,20(2)3)40-29(25)26(16-24)23-8-9-28(34-18-23)37-12-10-33-11-13-37/h8-9,15-16,18,20-22,27,33H,6-7,10-14,17,19H2,1-5H3,(H,35,38)(H,36,39).
What are the key properties of 2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide?
2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide has a molecular weight of 547.74 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-7-(6-piperazin-1-yl-3-pyridinyl)-2-propan-2-yl-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 139269157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).