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

C20H29N5O2 — CID 122526213

IUPAC[(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone
SMILESC[C@H]1CN(C(=O)C2CC2)c2cc(C(N)CN(C)N)ccc2N1C(=O)C1CC1
InChIInChI=1S/C20H29N5O2/c1-12-10-24(19(26)13-3-4-13)18-9-15(16(21)11-23(2)22)7-8-17(18)25(12)20(27)14-5-6-14/h7-9,12-14,16H,3-6,10-11,21-22H2,1-2H3/t12-,16?/m0/s1
InChIKeyIETCXODZJWXEGP-HKALDPMFSA-N
MW371.49 g/mol
LogP1.38
Rot. Bonds5

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

[(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone (PubChem CID 122526213) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is [(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone
PubChem CID122526213
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name[(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone
SMILESC[C@H]1CN(C(=O)C2CC2)c2cc(C(N)CN(C)N)ccc2N1C(=O)C1CC1
InChIInChI=1S/C20H29N5O2/c1-12-10-24(19(26)13-3-4-13)18-9-15(16(21)11-23(2)22)7-8-17(18)25(12)20(27)14-5-6-14/h7-9,12-14,16H,3-6,10-11,21-22H2,1-2H3/t12-,16?/m0/s1
InChIKeyIETCXODZJWXEGP-HKALDPMFSA-N
XLogP1.38
TPSA95.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone (CID 122526213) is [(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone is C[C@H]1CN(C(=O)C2CC2)c2cc(C(N)CN(C)N)ccc2N1C(=O)C1CC1.
What is the InChIKey of [(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone?
The InChIKey is IETCXODZJWXEGP-HKALDPMFSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-12-10-24(19(26)13-3-4-13)18-9-15(16(21)11-23(2)22)7-8-17(18)25(12)20(27)14-5-6-14/h7-9,12-14,16H,3-6,10-11,21-22H2,1-2H3/t12-,16?/m0/s1.
What are the key properties of [(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone?
[(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone has a molecular weight of 371.49 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 122526213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).