N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide

C30H39N5O3 — CID 139269154

IUPACN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide
SMILESC=C(C)C1(C)Cc2cc(C(=O)NCC3C(=O)NC(C)CC3C)cc(-c3ccc(N4CCNCC4)nc3)c2O1
InChIInChI=1S/C30H39N5O3/c1-18(2)30(5)15-23-13-22(28(36)33-17-25-19(3)12-20(4)34-29(25)37)14-24(27(23)38-30)21-6-7-26(32-16-21)35-10-8-31-9-11-35/h6-7,13-14,16,19-20,25,31H,1,8-12,15,17H2,2-5H3,(H,33,36)(H,34,37)
InChIKeyBUQLMGPAEQOGRE-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.32
Rot. Bonds6

About N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide

N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide (PubChem CID 139269154) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide
PubChem CID139269154
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide
SMILESC=C(C)C1(C)Cc2cc(C(=O)NCC3C(=O)NC(C)CC3C)cc(-c3ccc(N4CCNCC4)nc3)c2O1
InChIInChI=1S/C30H39N5O3/c1-18(2)30(5)15-23-13-22(28(36)33-17-25-19(3)12-20(4)34-29(25)37)14-24(27(23)38-30)21-6-7-26(32-16-21)35-10-8-31-9-11-35/h6-7,13-14,16,19-20,25,31H,1,8-12,15,17H2,2-5H3,(H,33,36)(H,34,37)
InChIKeyBUQLMGPAEQOGRE-UHFFFAOYSA-N
XLogP3.32
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide (CID 139269154) is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide is C=C(C)C1(C)Cc2cc(C(=O)NCC3C(=O)NC(C)CC3C)cc(-c3ccc(N4CCNCC4)nc3)c2O1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide?
The InChIKey is BUQLMGPAEQOGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-18(2)30(5)15-23-13-22(28(36)33-17-25-19(3)12-20(4)34-29(25)37)14-24(27(23)38-30)21-6-7-26(32-16-21)35-10-8-31-9-11-35/h6-7,13-14,16,19-20,25,31H,1,8-12,15,17H2,2-5H3,(H,33,36)(H,34,37).
What are the key properties of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide?
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 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]-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 139269154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).