(3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide

C24H33N5O3 — CID 118321110

IUPAC(3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide
SMILESCC(=O)N1c2ccc(C(CN)CNCCO)cc2N(C(=O)N(C)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C24H33N5O3/c1-17-16-28(24(32)27(3)21-7-5-4-6-8-21)23-13-19(20(14-25)15-26-11-12-30)9-10-22(23)29(17)18(2)31/h4-10,13,17,20,26,30H,11-12,14-16,25H2,1-3H3/t17-,20?/m0/s1
InChIKeySFSMNCZXZJZRAL-DIMJTDRSSA-N
MW439.56 g/mol
LogP2.13
Rot. Bonds7

About (3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide

(3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 118321110) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is (3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID118321110
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name(3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide
SMILESCC(=O)N1c2ccc(C(CN)CNCCO)cc2N(C(=O)N(C)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C24H33N5O3/c1-17-16-28(24(32)27(3)21-7-5-4-6-8-21)23-13-19(20(14-25)15-26-11-12-30)9-10-22(23)29(17)18(2)31/h4-10,13,17,20,26,30H,11-12,14-16,25H2,1-3H3/t17-,20?/m0/s1
InChIKeySFSMNCZXZJZRAL-DIMJTDRSSA-N
XLogP2.13
TPSA102.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of (3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide (CID 118321110) is (3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for (3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for (3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide is CC(=O)N1c2ccc(C(CN)CNCCO)cc2N(C(=O)N(C)c2ccccc2)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is SFSMNCZXZJZRAL-DIMJTDRSSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-17-16-28(24(32)27(3)21-7-5-4-6-8-21)23-13-19(20(14-25)15-26-11-12-30)9-10-22(23)29(17)18(2)31/h4-10,13,17,20,26,30H,11-12,14-16,25H2,1-3H3/t17-,20?/m0/s1.
What are the key properties of (3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide?
(3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 118321110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).