3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide

C22H31N5O2 — CID 159923061

IUPAC3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide
SMILESC=CC(=O)N1CCN(c2cnc3c(n2)C(C(=O)NC(C)C)=CC3)C[C@@H]1CC(C)C
InChIInChI=1S/C22H31N5O2/c1-6-20(28)27-10-9-26(13-16(27)11-14(2)3)19-12-23-18-8-7-17(21(18)25-19)22(29)24-15(4)5/h6-7,12,14-16H,1,8-11,13H2,2-5H3,(H,24,29)/t16-/m0/s1
InChIKeyNYQUAVKJKOQGOO-INIZCTEOSA-N
MW397.52 g/mol
LogP2.19
Rot. Bonds6

About 3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide

3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide (PubChem CID 159923061) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide.

Molecular Properties

Compound Name3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide
PubChem CID159923061
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide
SMILESC=CC(=O)N1CCN(c2cnc3c(n2)C(C(=O)NC(C)C)=CC3)C[C@@H]1CC(C)C
InChIInChI=1S/C22H31N5O2/c1-6-20(28)27-10-9-26(13-16(27)11-14(2)3)19-12-23-18-8-7-17(21(18)25-19)22(29)24-15(4)5/h6-7,12,14-16H,1,8-11,13H2,2-5H3,(H,24,29)/t16-/m0/s1
InChIKeyNYQUAVKJKOQGOO-INIZCTEOSA-N
XLogP2.19
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide
CID 160524898
3-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide
CID 157314249
2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118135182
2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 134485773
N'-(2-fluorophenyl)-2-(2-methylpropyl)-4-quinoxalin-2-ylpiperazine-1-carboximidamide
CID 141390751
5-[3-(2-methylpropyl)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122048917
4-[6-(2-fluoropyridine-3-carbonyl)pyrazin-2-yl]-2-(2-methylpropyl)piperazine-1-carboxylic acid
CID 67175651
2-[4-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118135126
2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 146478371
5-(4-ethylpiperazin-1-yl)-N-propan-2-ylpyrazine-2-carboxamide
CID 109271173
3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide
CID 166752862
1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 166752830

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide?
The IUPAC name of 3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide (CID 159923061) is 3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide.
What is the SMILES notation for 3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide?
The canonical SMILES for 3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide is C=CC(=O)N1CCN(c2cnc3c(n2)C(C(=O)NC(C)C)=CC3)C[C@@H]1CC(C)C.
What is the InChIKey of 3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide?
The InChIKey is NYQUAVKJKOQGOO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-6-20(28)27-10-9-26(13-16(27)11-14(2)3)19-12-23-18-8-7-17(21(18)25-19)22(29)24-15(4)5/h6-7,12,14-16H,1,8-11,13H2,2-5H3,(H,24,29)/t16-/m0/s1.
What are the key properties of 3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide?
3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide is sourced from PubChem (CID 159923061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).