[(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone

C21H29N5O2 — CID 118080724

IUPAC[(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone
SMILESC[C@H]1CN(C(=O)C2CC2)c2cc(C3CNC(N)CN3)ccc2N1C(=O)C1CC1
InChIInChI=1S/C21H29N5O2/c1-12-11-25(20(27)13-2-3-13)18-8-15(16-9-24-19(22)10-23-16)6-7-17(18)26(12)21(28)14-4-5-14/h6-8,12-14,16,19,23-24H,2-5,9-11,22H2,1H3/t12-,16?,19?/m0/s1
InChIKeyUFQHBTOVBOGOOG-YHBQKQJXSA-N
MW383.50 g/mol
LogP1.09
Rot. Bonds3

About [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone

[(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone (PubChem CID 118080724) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone
PubChem CID118080724
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name[(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone
SMILESC[C@H]1CN(C(=O)C2CC2)c2cc(C3CNC(N)CN3)ccc2N1C(=O)C1CC1
InChIInChI=1S/C21H29N5O2/c1-12-11-25(20(27)13-2-3-13)18-8-15(16-9-24-19(22)10-23-16)6-7-17(18)26(12)21(28)14-4-5-14/h6-8,12-14,16,19,23-24H,2-5,9-11,22H2,1H3/t12-,16?,19?/m0/s1
InChIKeyUFQHBTOVBOGOOG-YHBQKQJXSA-N
XLogP1.09
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 139393696
[(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone
CID 122526213
[4-[1,4-bis(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
CID 123714394
1-[4-(cyclopropanecarbonyl)-2-methyl-6-(2-methylcyclohepta-1,4,6-trien-1-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146340690
1-[(2S)-6-[1-amino-2-(methylamino)ethyl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 122526246
1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-hydrazinyl-2-(methylamino)ethyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118320319
1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(2,2-dimethylpropylsulfonyl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 147478718
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 162262246
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079571
1-[(2S)-2-methyl-6-(1,3-oxazolidin-2-yl)-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146226497
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146341171

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone (CID 118080724) is [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone is C[C@H]1CN(C(=O)C2CC2)c2cc(C3CNC(N)CN3)ccc2N1C(=O)C1CC1.
What is the InChIKey of [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone?
The InChIKey is UFQHBTOVBOGOOG-YHBQKQJXSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-12-11-25(20(27)13-2-3-13)18-8-15(16-9-24-19(22)10-23-16)6-7-17(18)26(12)21(28)14-4-5-14/h6-8,12-14,16,19,23-24H,2-5,9-11,22H2,1H3/t12-,16?,19?/m0/s1.
What are the key properties of [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone?
[(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone has a molecular weight of 383.50 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 118080724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).