[(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

C28H40N6O5 — CID 123501858

About [(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

[(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (PubChem CID 123501858) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is [(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
• PubChem CID: 123501858
• Molecular Formula: C28H40N6O5
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.31
• IUPAC Name: [(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
• SMILES: CC(=O)N1c2ccc(-c3cnn(CCN4CCC(NC(=O)OC(C)(C)C)CC4)c3)cc2[C@@H](NC(=O)O)C[C@H]1C
• InChI: InChI=1S/C28H40N6O5/c1-18-14-24(31-26(36)37)23-15-20(6-7-25(23)34(18)19(2)35)21-16-29-33(17-21)13-12-32-10-8-22(9-11-32)30-27(38)39-28(3,4)5/h6-7,15-18,22,24,31H,8-14H2,1-5H3,(H,30,38)(H,36,37)/t18-,24+/m1/s1
• InChIKey: PNZYGXXQCUHOEN-KOSHJBKYSA-N
• XLogP: 3.99
• TPSA: 129.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?

The IUPAC name of [(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (CID 123501858) is [(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.

What is the SMILES notation for [(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?

The canonical SMILES for [(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is CC(=O)N1c2ccc(-c3cnn(CCN4CCC(NC(=O)OC(C)(C)C)CC4)c3)cc2[C@@H](NC(=O)O)C[C@H]1C.

What is the InChIKey of [(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?

The InChIKey is PNZYGXXQCUHOEN-KOSHJBKYSA-N. The full InChI is InChI=1S/C28H40N6O5/c1-18-14-24(31-26(36)37)23-15-20(6-7-25(23)34(18)19(2)35)21-16-29-33(17-21)13-12-32-10-8-22(9-11-32)30-27(38)39-28(3,4)5/h6-7,15-18,22,24,31H,8-14H2,1-5H3,(H,30,38)(H,36,37)/t18-,24+/m1/s1.

What are the key properties of [(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?

[(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid has a molecular weight of 540.67 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is sourced from PubChem (CID 123501858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).