2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate

C21H25N4O5- — CID 140591772

About 2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate

2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate (PubChem CID 140591772) has the molecular formula C21H25N4O5- and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate
• PubChem CID: 140591772
• Molecular Formula: C21H25N4O5-
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.18
• IUPAC Name: 2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate
• SMILES: CC(=O)N1c2ccc(-c3cnn(CC(=O)[O-])c3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C
• InChI: InChI=1S/C21H26N4O5/c1-12(2)30-21(29)23-18-7-13(3)25(14(4)26)19-6-5-15(8-17(18)19)16-9-22-24(10-16)11-20(27)28/h5-6,8-10,12-13,18H,7,11H2,1-4H3,(H,23,29)(H,27,28)/p-1/t13-,18+/m1/s1
• InChIKey: COVLVIQDHACHBV-ACJLOTCBSA-M
• XLogP: 1.62
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate?

The IUPAC name of 2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate (CID 140591772) is 2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate.

What is the SMILES notation for 2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate?

The canonical SMILES for 2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate is CC(=O)N1c2ccc(-c3cnn(CC(=O)[O-])c3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C.

What is the InChIKey of 2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate?

The InChIKey is COVLVIQDHACHBV-ACJLOTCBSA-M. The full InChI is InChI=1S/C21H26N4O5/c1-12(2)30-21(29)23-18-7-13(3)25(14(4)26)19-6-5-15(8-17(18)19)16-9-22-24(10-16)11-20(27)28/h5-6,8-10,12-13,18H,7,11H2,1-4H3,(H,23,29)(H,27,28)/p-1/t13-,18+/m1/s1.

What are the key properties of 2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate?

2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate has a molecular weight of 413.45 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 140591772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).