1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide

C27H35N5O4 — CID 73355221

IUPAC1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)N2CCN(c3ncccc3C(=O)N3CCCC3C(N)=O)CC2C)cc1
InChIInChI=1S/C27H35N5O4/c1-18(2)20-8-10-21(11-9-20)36-17-24(33)31-15-14-30(16-19(31)3)26-22(6-4-12-29-26)27(35)32-13-5-7-23(32)25(28)34/h4,6,8-12,18-19,23H,5,7,13-17H2,1-3H3,(H2,28,34)
InChIKeyAHFPWQMSSZRPQT-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.41
Rot. Bonds7

About 1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide

1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 73355221) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID73355221
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)N2CCN(c3ncccc3C(=O)N3CCCC3C(N)=O)CC2C)cc1
InChIInChI=1S/C27H35N5O4/c1-18(2)20-8-10-21(11-9-20)36-17-24(33)31-15-14-30(16-19(31)3)26-22(6-4-12-29-26)27(35)32-13-5-7-23(32)25(28)34/h4,6,8-12,18-19,23H,5,7,13-17H2,1-3H3,(H2,28,34)
InChIKeyAHFPWQMSSZRPQT-UHFFFAOYSA-N
XLogP2.41
TPSA109.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 73353706
1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 73350727
1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxamide
CID 60715718
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide
CID 71898935
(2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide
CID 124830013
N-cyclopropyl-1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-2-carboxamide
CID 86924418
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 10172819
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 119380301
N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 20720906
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119380300
1-(4-cyclopropyl-2-phenylpiperazin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 90566765
1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030415

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide (CID 73355221) is 1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(OCC(=O)N2CCN(c3ncccc3C(=O)N3CCCC3C(N)=O)CC2C)cc1.
What is the InChIKey of 1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is AHFPWQMSSZRPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-18(2)20-8-10-21(11-9-20)36-17-24(33)31-15-14-30(16-19(31)3)26-22(6-4-12-29-26)27(35)32-13-5-7-23(32)25(28)34/h4,6,8-12,18-19,23H,5,7,13-17H2,1-3H3,(H2,28,34).
What are the key properties of 1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73355221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).