[7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid

C28H32N6O5 — CID 90279858

About [7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid

[7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid (PubChem CID 90279858) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is [7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
• PubChem CID: 90279858
• Molecular Formula: C28H32N6O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: [7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
• SMILES: C=Cc1ccc2cc(NC(=O)O)c(C(=O)Nc3cnccc3N3CCC[C@H](NC(=O)OC(C)(C)C)C3)nc2c1
• InChI: InChI=1S/C28H32N6O5/c1-5-17-8-9-18-14-21(33-26(36)37)24(31-20(18)13-17)25(35)32-22-15-29-11-10-23(22)34-12-6-7-19(16-34)30-27(38)39-28(2,3)4/h5,8-11,13-15,19,33H,1,6-7,12,16H2,2-4H3,(H,30,38)(H,32,35)(H,36,37)/t19-/m0/s1
• InChIKey: JVYPZPDJAYRQQS-IBGZPJMESA-N
• XLogP: 5.11
• TPSA: 145.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?

The IUPAC name of [7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid (CID 90279858) is [7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid.

What is the SMILES notation for [7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?

The canonical SMILES for [7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid is C=Cc1ccc2cc(NC(=O)O)c(C(=O)Nc3cnccc3N3CCC[C@H](NC(=O)OC(C)(C)C)C3)nc2c1.

What is the InChIKey of [7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?

The InChIKey is JVYPZPDJAYRQQS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32N6O5/c1-5-17-8-9-18-14-21(33-26(36)37)24(31-20(18)13-17)25(35)32-22-15-29-11-10-23(22)34-12-6-7-19(16-34)30-27(38)39-28(2,3)4/h5,8-11,13-15,19,33H,1,6-7,12,16H2,2-4H3,(H,30,38)(H,32,35)(H,36,37)/t19-/m0/s1.

What are the key properties of [7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?

[7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid has a molecular weight of 532.60 g/mol, XLogP of 5.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid is sourced from PubChem (CID 90279858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).