4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane

C83H88BBrN6O13 — CID 158757033

About 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane

4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane (PubChem CID 158757033) has the molecular formula C83H88BBrN6O13 and a molecular weight of 1468.36 g/mol. Its IUPAC name is 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane.

Molecular Properties

• Compound Name: 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane
• PubChem CID: 158757033
• Molecular Formula: C83H88BBrN6O13
• Molecular Weight: 1468.36 g/mol
• Exact Mass: 1466.57
• IUPAC Name: 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane
• SMILES: CC1(C)OB(c2ccc([C@H]3CC34CCNCC4)cc2)OC1(C)C.O=C(O)C1(O)CC1.O=C(O)c1cc(-c2ccc([C@H]3CC34CCN(C(=O)C3(O)CC3)CC4)cc2)c2ccccc2n1.O=C(O)c1cc(-c2ccc([C@H]3CC34CCNCC4)cc2)c2ccccc2n1.O=C(O)c1cc(Br)c2ccccc2n1
• InChI: InChI=1S/C27H26N2O4.C23H22N2O2.C19H28BNO2.C10H6BrNO2.C4H6O3/c30-24(31)23-15-20(19-3-1-2-4-22(19)28-23)17-5-7-18(8-6-17)21-16-26(21)11-13-29(14-12-26)25(32)27(33)9-10-27;26-22(27)21-13-18(17-3-1-2-4-20(17)25-21)15-5-7-16(8-6-15)19-14-23(19)9-11-24-12-10-23;1-17(2)18(3,4)23-20(22-17)15-7-5-14(6-8-15)16-13-19(16)9-11-21-12-10-19;11-7-5-9(10(13)14)12-8-4-2-1-3-6(7)8;5-3(6)4(7)1-2-4/h1-8,15,21,33H,9-14,16H2,(H,30,31);1-8,13,19,24H,9-12,14H2,(H,26,27);5-8,16,21H,9-13H2,1-4H3;1-5H,(H,13,14);7H,1-2H2,(H,5,6)/t21-;19-;16-;;/m111../s1
• InChIKey: IOEVEKSWNXQROS-LOFDCJMFSA-N
• XLogP: 13.81
• TPSA: 291.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1468.36
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane?

The IUPAC name of 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane (CID 158757033) is 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane.

What is the SMILES notation for 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane?

The canonical SMILES for 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane is CC1(C)OB(c2ccc([C@H]3CC34CCNCC4)cc2)OC1(C)C.O=C(O)C1(O)CC1.O=C(O)c1cc(-c2ccc([C@H]3CC34CCN(C(=O)C3(O)CC3)CC4)cc2)c2ccccc2n1.O=C(O)c1cc(-c2ccc([C@H]3CC34CCNCC4)cc2)c2ccccc2n1.O=C(O)c1cc(Br)c2ccccc2n1.

What is the InChIKey of 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane?

The InChIKey is IOEVEKSWNXQROS-LOFDCJMFSA-N. The full InChI is InChI=1S/C27H26N2O4.C23H22N2O2.C19H28BNO2.C10H6BrNO2.C4H6O3/c30-24(31)23-15-20(19-3-1-2-4-22(19)28-23)17-5-7-18(8-6-17)21-16-26(21)11-13-29(14-12-26)25(32)27(33)9-10-27;26-22(27)21-13-18(17-3-1-2-4-20(17)25-21)15-5-7-16(8-6-15)19-14-23(19)9-11-24-12-10-23;1-17(2)18(3,4)23-20(22-17)15-7-5-14(6-8-15)16-13-19(16)9-11-21-12-10-19;11-7-5-9(10(13)14)12-8-4-2-1-3-6(7)8;5-3(6)4(7)1-2-4/h1-8,15,21,33H,9-14,16H2,(H,30,31);1-8,13,19,24H,9-12,14H2,(H,26,27);5-8,16,21H,9-13H2,1-4H3;1-5H,(H,13,14);7H,1-2H2,(H,5,6)/t21-;19-;16-;;/m111../s1.

What are the key properties of 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane?

4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane has a molecular weight of 1468.36 g/mol, XLogP of 13.81, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;4-bromoquinoline-2-carboxylic acid;4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-2-carboxylic acid;1-hydroxycyclopropane-1-carboxylic acid;(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane is sourced from PubChem (CID 158757033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).