carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C40H45N5O9 — CID 176545090

About carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 176545090) has the molecular formula C40H45N5O9 and a molecular weight of 739.83 g/mol. Its IUPAC name is carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

• Compound Name: carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• PubChem CID: 176545090
• Molecular Formula: C40H45N5O9
• Molecular Weight: 739.83 g/mol
• Exact Mass: 739.32
• IUPAC Name: carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• SMILES: CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N[C@@H](c4ccccc4)C(C)(C)C)ccc3c2)cc1)NC(=O)OC(C)(C)C.O=C=O
• InChI: InChI=1S/C39H45N5O7.CO2/c1-37(2,3)31(24-13-11-10-12-14-24)42-32(45)30-21-17-26-23-28(20-22-29(26)41-30)49-33(46)25-15-18-27(19-16-25)40-34(43-35(47)50-38(4,5)6)44-36(48)51-39(7,8)9;2-1-3/h10-23,31H,1-9H3,(H,42,45)(H2,40,43,44,47,48);/t31-;/m0./s1
• InChIKey: DFWFHJNYIKCFEQ-YNMZEGNTSA-N
• XLogP: 7.42
• TPSA: 191.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.83
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The IUPAC name of carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 176545090) is carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

What is the SMILES notation for carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The canonical SMILES for carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N[C@@H](c4ccccc4)C(C)(C)C)ccc3c2)cc1)NC(=O)OC(C)(C)C.O=C=O.

What is the InChIKey of carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The InChIKey is DFWFHJNYIKCFEQ-YNMZEGNTSA-N. The full InChI is InChI=1S/C39H45N5O7.CO2/c1-37(2,3)31(24-13-11-10-12-14-24)42-32(45)30-21-17-26-23-28(20-22-29(26)41-30)49-33(46)25-15-18-27(19-16-25)40-34(43-35(47)50-38(4,5)6)44-36(48)51-39(7,8)9;2-1-3/h10-23,31H,1-9H3,(H,42,45)(H2,40,43,44,47,48);/t31-;/m0./s1.

What are the key properties of carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 739.83 g/mol, XLogP of 7.42, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 176545090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).