1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

C31H34BN5O7S — CID 171561042

About 1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 171561042) has the molecular formula C31H34BN5O7S and a molecular weight of 631.52 g/mol. Its IUPAC name is 1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 171561042
• Molecular Formula: C31H34BN5O7S
• Molecular Weight: 631.52 g/mol
• Exact Mass: 631.23
• IUPAC Name: 1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
• SMILES: CC1(C)OB(c2cc([N+](=O)[O-])c3ncc(C(=O)N4CCN(S(C)(=O)=O)CC4)c(-c4ccc(C5(C#N)CC5)cc4)c3c2)OC1(C)C
• InChI: InChI=1S/C31H34BN5O7S/c1-29(2)30(3,4)44-32(43-29)22-16-23-26(20-6-8-21(9-7-20)31(19-33)10-11-31)24(18-34-27(23)25(17-22)37(39)40)28(38)35-12-14-36(15-13-35)45(5,41)42/h6-9,16-18H,10-15H2,1-5H3
• InChIKey: CZGQVVIFJJFIJG-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 155.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.52
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile (CID 171561042) is 1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile is CC1(C)OB(c2cc([N+](=O)[O-])c3ncc(C(=O)N4CCN(S(C)(=O)=O)CC4)c(-c4ccc(C5(C#N)CC5)cc4)c3c2)OC1(C)C.

What is the InChIKey of 1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is CZGQVVIFJJFIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BN5O7S/c1-29(2)30(3,4)44-32(43-29)22-16-23-26(20-6-8-21(9-7-20)31(19-33)10-11-31)24(18-34-27(23)25(17-22)37(39)40)28(38)35-12-14-36(15-13-35)45(5,41)42/h6-9,16-18H,10-15H2,1-5H3.

What are the key properties of 1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?

1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 631.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-methylsulfonylpiperazine-1-carbonyl)-8-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171561042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).