tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate

C31H40N6O3 — CID 90428362

About tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 90428362) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 90428362
• Molecular Formula: C31H40N6O3
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.32
• IUPAC Name: tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-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(Nc2ccc(C#N)cn2)C(C)C1C1CC1
• InChI: InChI=1S/C31H40N6O3/c1-19-18-35(13-14-36(19)30(39)40-31(4,5)6)24-10-11-26-25(15-24)28(34-27-12-7-22(16-32)17-33-27)20(2)29(23-8-9-23)37(26)21(3)38/h7,10-12,15,17,19-20,23,28-29H,8-9,13-14,18H2,1-6H3,(H,33,34)
• InChIKey: YUAAIIMITRHPEG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate (CID 90428362) is tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-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(Nc2ccc(C#N)cn2)C(C)C1C1CC1.

What is the InChIKey of tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is YUAAIIMITRHPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-19-18-35(13-14-36(19)30(39)40-31(4,5)6)24-10-11-26-25(15-24)28(34-27-12-7-22(16-32)17-33-27)20(2)29(23-8-9-23)37(26)21(3)38/h7,10-12,15,17,19-20,23,28-29H,8-9,13-14,18H2,1-6H3,(H,33,34).

What are the key properties of tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 544.70 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90428362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).