N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide

C27H33N3O3 — CID 146676679

IUPACN-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide
SMILESC=CC(=O)N1CCC(c2cc(C)c(NC(C)=O)c(-c3ccc(OC4CCCC4)cc3)n2)CC1
InChIInChI=1S/C27H33N3O3/c1-4-25(32)30-15-13-20(14-16-30)24-17-18(2)26(28-19(3)31)27(29-24)21-9-11-23(12-10-21)33-22-7-5-6-8-22/h4,9-12,17,20,22H,1,5-8,13-16H2,2-3H3,(H,28,31)
InChIKeyYJBBLRZVZLNLNV-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.23
Rot. Bonds6

About N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide

N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide (PubChem CID 146676679) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide
PubChem CID146676679
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide
SMILESC=CC(=O)N1CCC(c2cc(C)c(NC(C)=O)c(-c3ccc(OC4CCCC4)cc3)n2)CC1
InChIInChI=1S/C27H33N3O3/c1-4-25(32)30-15-13-20(14-16-30)24-17-18(2)26(28-19(3)31)27(29-24)21-9-11-23(12-10-21)33-22-7-5-6-8-22/h4,9-12,17,20,22H,1,5-8,13-16H2,2-3H3,(H,28,31)
InChIKeyYJBBLRZVZLNLNV-UHFFFAOYSA-N
XLogP5.23
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide?
The IUPAC name of N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide (CID 146676679) is N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide.
What is the SMILES notation for N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide?
The canonical SMILES for N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide is C=CC(=O)N1CCC(c2cc(C)c(NC(C)=O)c(-c3ccc(OC4CCCC4)cc3)n2)CC1.
What is the InChIKey of N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide?
The InChIKey is YJBBLRZVZLNLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-25(32)30-15-13-20(14-16-30)24-17-18(2)26(28-19(3)31)27(29-24)21-9-11-23(12-10-21)33-22-7-5-6-8-22/h4,9-12,17,20,22H,1,5-8,13-16H2,2-3H3,(H,28,31).
What are the key properties of N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide?
N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide has a molecular weight of 447.58 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopentyloxyphenyl)-4-methyl-6-(1-prop-2-enoylpiperidin-4-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 146676679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).