lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate

C112H122F3LiN12O20 — CID 157142928

About lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate

lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate (PubChem CID 157142928) has the molecular formula C112H122F3LiN12O20 and a molecular weight of 2020.21 g/mol. Its IUPAC name is lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate
• PubChem CID: 157142928
• Molecular Formula: C112H122F3LiN12O20
• Molecular Weight: 2020.21 g/mol
• Exact Mass: 2018.90
• IUPAC Name: lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate
• SMILES: CC(C)(C)OC(=O)c1cccc(C(O)c2c(C3CC3)ccn3cncc23)c1.CC(C)(C)OC(=O)c1cccc(C(O)c2c(C3CC3)ccnc2CN(C=O)C=O)c1.CC(C)(C)OC(=O)c1cccc(C(OC=O)c2c(C3CC3)ccn3cncc23)c1.NC1CC1.O.O=C(NC1CC1)c1cccc(C(O)c2c(C3CC3)ccn3cncc23)c1.O=C(O)c1cccc(C(O)c2c(C3CC3)ccn3cncc23)c1.O=CC(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C23H26N2O5.C23H24N2O4.C22H24N2O3.C21H21N3O2.C18H16N2O3.C3H7N.C2HF3O.Li.2H2O/c1-23(2,3)30-22(29)17-6-4-5-16(11-17)21(28)20-18(15-7-8-15)9-10-24-19(20)12-25(13-26)14-27;1-23(2,3)29-22(27)17-6-4-5-16(11-17)21(28-14-26)20-18(15-7-8-15)9-10-25-13-24-12-19(20)25;1-22(2,3)27-21(26)16-6-4-5-15(11-16)20(25)19-17(14-7-8-14)9-10-24-13-23-12-18(19)24;25-20(14-2-1-3-15(10-14)21(26)23-16-6-7-16)19-17(13-4-5-13)8-9-24-12-22-11-18(19)24;21-17(12-2-1-3-13(8-12)18(22)23)16-14(11-4-5-11)6-7-20-10-19-9-15(16)20;4-3-1-2-3;3-2(4,5)1-6;;;/h4-6,9-11,13-15,21,28H,7-8,12H2,1-3H3;4-6,9-15,21H,7-8H2,1-3H3;4-6,9-14,20,25H,7-8H2,1-3H3;1-3,8-13,16,20,25H,4-7H2,(H,23,26);1-3,6-11,17,21H,4-5H2,(H,22,23);3H,1-2,4H2;1H;;2*1H2/q;;;;;;;+1;;/p-1
• InChIKey: NBTBUNYGMMGWQP-UHFFFAOYSA-M
• XLogP: 14.82
• TPSA: 476.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2020.21
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate?

The IUPAC name of lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate (CID 157142928) is lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate.

What is the SMILES notation for lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate?

The canonical SMILES for lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate is CC(C)(C)OC(=O)c1cccc(C(O)c2c(C3CC3)ccn3cncc23)c1.CC(C)(C)OC(=O)c1cccc(C(O)c2c(C3CC3)ccnc2CN(C=O)C=O)c1.CC(C)(C)OC(=O)c1cccc(C(OC=O)c2c(C3CC3)ccn3cncc23)c1.NC1CC1.O.O=C(NC1CC1)c1cccc(C(O)c2c(C3CC3)ccn3cncc23)c1.O=C(O)c1cccc(C(O)c2c(C3CC3)ccn3cncc23)c1.O=CC(F)(F)F.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate?

The InChIKey is NBTBUNYGMMGWQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N2O5.C23H24N2O4.C22H24N2O3.C21H21N3O2.C18H16N2O3.C3H7N.C2HF3O.Li.2H2O/c1-23(2,3)30-22(29)17-6-4-5-16(11-17)21(28)20-18(15-7-8-15)9-10-24-19(20)12-25(13-26)14-27;1-23(2,3)29-22(27)17-6-4-5-16(11-17)21(28-14-26)20-18(15-7-8-15)9-10-25-13-24-12-19(20)25;1-22(2,3)27-21(26)16-6-4-5-15(11-16)20(25)19-17(14-7-8-14)9-10-24-13-23-12-18(19)24;25-20(14-2-1-3-15(10-14)21(26)23-16-6-7-16)19-17(13-4-5-13)8-9-24-12-22-11-18(19)24;21-17(12-2-1-3-13(8-12)18(22)23)16-14(11-4-5-11)6-7-20-10-19-9-15(16)20;4-3-1-2-3;3-2(4,5)1-6;;;/h4-6,9-11,13-15,21,28H,7-8,12H2,1-3H3;4-6,9-15,21H,7-8H2,1-3H3;4-6,9-14,20,25H,7-8H2,1-3H3;1-3,8-13,16,20,25H,4-7H2,(H,23,26);1-3,6-11,17,21H,4-5H2,(H,22,23);3H,1-2,4H2;1H;;2*1H2/q;;;;;;;+1;;/p-1.

What are the key properties of lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate?

lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate has a molecular weight of 2020.21 g/mol, XLogP of 14.82, 27 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 3-[[4-cyclopropyl-2-[(diformylamino)methyl]-3-pyridinyl]-hydroxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-formyloxymethyl]benzoate;tert-butyl 3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoate;cyclopropanamine;N-cyclopropyl-3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzamide;3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]benzoic acid;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate is sourced from PubChem (CID 157142928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).