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

C31H42N6O4 — CID 90428667

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

tert-butyl 4-[[6-[[(2R,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 90428667) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[(2R,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[[(2R,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 90428667
• Molecular Formula: C31H42N6O4
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.33
• IUPAC Name: tert-butyl 4-[[6-[[(2R,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)n2)[C@@H](C)[C@H]1C1CC1
• InChI: InChI=1S/C31H42N6O4/c1-19-27(24-17-22(29(32)39)11-12-25(24)37(20(2)38)28(19)21-9-10-21)34-26-8-6-7-23(33-26)18-35-13-15-36(16-14-35)30(40)41-31(3,4)5/h6-8,11-12,17,19,21,27-28H,9-10,13-16,18H2,1-5H3,(H2,32,39)(H,33,34)/t19-,27-,28+/m1/s1
• InChIKey: KBUNNHZXUILVEL-LHXLBICKSA-N
• XLogP: 4.17
• TPSA: 121.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[6-[[(2R,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate (CID 90428667) is tert-butyl 4-[[6-[[(2R,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[6-[[(2R,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate is CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)n2)[C@@H](C)[C@H]1C1CC1.

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

The InChIKey is KBUNNHZXUILVEL-LHXLBICKSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-19-27(24-17-22(29(32)39)11-12-25(24)37(20(2)38)28(19)21-9-10-21)34-26-8-6-7-23(33-26)18-35-13-15-36(16-14-35)30(40)41-31(3,4)5/h6-8,11-12,17,19,21,27-28H,9-10,13-16,18H2,1-5H3,(H2,32,39)(H,33,34)/t19-,27-,28+/m1/s1.

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

tert-butyl 4-[[6-[[(2R,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 562.72 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[[(2R,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 90428667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).