tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate

C31H43N5O3 — CID 129081335

About tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 129081335) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 129081335
• Molecular Formula: C31H43N5O3
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.34
• IUPAC Name: tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
• SMILES: CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)cc2C(Nc2cccc(C)n2)[C@@H](C)[C@@H]1C1CC1
• InChI: InChI=1S/C31H43N5O3/c1-19-9-8-10-27(32-19)33-28-21(3)29(23-11-12-23)36(22(4)37)26-14-13-24(17-25(26)28)34-15-16-35(20(2)18-34)30(38)39-31(5,6)7/h8-10,13-14,17,20-21,23,28-29H,11-12,15-16,18H2,1-7H3,(H,32,33)/t20?,21-,28?,29-/m1/s1
• InChIKey: ZFYJOYLNIBHZPD-GGQACOFDSA-N
• XLogP: 5.77
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate (CID 129081335) is tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate is CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)cc2C(Nc2cccc(C)n2)[C@@H](C)[C@@H]1C1CC1.

What is the InChIKey of tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is ZFYJOYLNIBHZPD-GGQACOFDSA-N. The full InChI is InChI=1S/C31H43N5O3/c1-19-9-8-10-27(32-19)33-28-21(3)29(23-11-12-23)36(22(4)37)26-14-13-24(17-25(26)28)34-15-16-35(20(2)18-34)30(38)39-31(5,6)7/h8-10,13-14,17,20-21,23,28-29H,11-12,15-16,18H2,1-7H3,(H,32,33)/t20?,21-,28?,29-/m1/s1.

What are the key properties of tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 533.72 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129081335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).