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

C30H42FN5O3 — CID 130199638

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

tert-butyl (2S)-4-[(2S,3R,4R)-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-1-(1-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 130199638) has the molecular formula C30H42FN5O3 and a molecular weight of 539.70 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(2S,3R,4R)-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-1-(1-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[(2S,3R,4R)-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-1-(1-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 130199638
• Molecular Formula: C30H42FN5O3
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.33
• IUPAC Name: tert-butyl (2S)-4-[(2S,3R,4R)-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-1-(1-hydroxyethyl)-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@@H](C)C3)cc2[C@H](Nc2ccc(F)cn2)[C@@H](C)[C@@H]1C1CC1
• InChI: InChI=1S/C30H42FN5O3/c1-18-17-34(13-14-35(18)29(38)39-30(4,5)6)23-10-11-25-24(15-23)27(33-26-12-9-22(31)16-32-26)19(2)28(21-7-8-21)36(25)20(3)37/h9-12,15-16,18-21,27-28,37H,7-8,13-14,17H2,1-6H3,(H,32,33)/t18-,19+,20?,27+,28+/m0/s1
• InChIKey: ZLRDHYZEYNERJB-KVDVXUSYSA-N
• XLogP: 5.39
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-4-[(2S,3R,4R)-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-1-(1-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate (CID 130199638) is tert-butyl (2S)-4-[(2S,3R,4R)-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-1-(1-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-4-[(2S,3R,4R)-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-1-(1-hydroxyethyl)-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@@H](C)C3)cc2[C@H](Nc2ccc(F)cn2)[C@@H](C)[C@@H]1C1CC1.

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

The InChIKey is ZLRDHYZEYNERJB-KVDVXUSYSA-N. The full InChI is InChI=1S/C30H42FN5O3/c1-18-17-34(13-14-35(18)29(38)39-30(4,5)6)23-10-11-25-24(15-23)27(33-26-12-9-22(31)16-32-26)19(2)28(21-7-8-21)36(25)20(3)37/h9-12,15-16,18-21,27-28,37H,7-8,13-14,17H2,1-6H3,(H,32,33)/t18-,19+,20?,27+,28+/m0/s1.

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

tert-butyl (2S)-4-[(2S,3R,4R)-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-1-(1-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 539.70 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[(2S,3R,4R)-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-1-(1-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 130199638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).