(2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide

C21H29N5O3 — CID 97083832

IUPAC(2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide
SMILESNC(=O)[C@@H]1CN(CC(=O)NCC2CC2)c2ccccc2N1CC(=O)NCC1CC1
InChIInChI=1S/C21H29N5O3/c22-21(29)18-11-25(12-19(27)23-9-14-5-6-14)16-3-1-2-4-17(16)26(18)13-20(28)24-10-15-7-8-15/h1-4,14-15,18H,5-13H2,(H2,22,29)(H,23,27)(H,24,28)/t18-/m0/s1
InChIKeyJEWHYTIQSLWWTG-SFHVURJKSA-N
MW399.50 g/mol
LogP0.22
Rot. Bonds9

About (2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide

(2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide (PubChem CID 97083832) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide.

Molecular Properties

Compound Name(2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide
PubChem CID97083832
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide
SMILESNC(=O)[C@@H]1CN(CC(=O)NCC2CC2)c2ccccc2N1CC(=O)NCC1CC1
InChIInChI=1S/C21H29N5O3/c22-21(29)18-11-25(12-19(27)23-9-14-5-6-14)16-3-1-2-4-17(16)26(18)13-20(28)24-10-15-7-8-15/h1-4,14-15,18H,5-13H2,(H2,22,29)(H,23,27)(H,24,28)/t18-/m0/s1
InChIKeyJEWHYTIQSLWWTG-SFHVURJKSA-N
XLogP0.22
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide
CID 71905615
5-[2-(2-hydroxyethylamino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzoxazepine-4-carboxamide
CID 173209292
N-(cyclohexylmethyl)-2-[3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetamide
CID 55602625
N-(cyclopropylmethyl)-2-[4-[hydroxy(phenyl)methyl]pyrazol-1-yl]acetamide
CID 138020960
2-[(3S)-1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 124865663
2-(2-aminophenyl)-N-(cyclopropylmethyl)acetamide
CID 16791289
2-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-(cyclopropylmethyl)acetamide
CID 112594309
N-(cyclopropylmethyl)-3-phenylpropanamide
CID 51076426
(1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95302040
2-(4-chloroindol-1-yl)-N-(cyclopropylmethyl)acetamide
CID 116623818
(2S)-1-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-2,3-dihydroindole-2-carboxamide
CID 94794210
[2-(cyclopropylmethylamino)-2-oxoethyl] 2,2-diphenylacetate
CID 30535045

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide?
The IUPAC name of (2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide (CID 97083832) is (2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide.
What is the SMILES notation for (2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide?
The canonical SMILES for (2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide is NC(=O)[C@@H]1CN(CC(=O)NCC2CC2)c2ccccc2N1CC(=O)NCC1CC1.
What is the InChIKey of (2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide?
The InChIKey is JEWHYTIQSLWWTG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O3/c22-21(29)18-11-25(12-19(27)23-9-14-5-6-14)16-3-1-2-4-17(16)26(18)13-20(28)24-10-15-7-8-15/h1-4,14-15,18H,5-13H2,(H2,22,29)(H,23,27)(H,24,28)/t18-/m0/s1.
What are the key properties of (2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide?
(2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-bis[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3-dihydroquinoxaline-2-carboxamide is sourced from PubChem (CID 97083832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).