tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane

C84H116N14O9 — CID 158129372

About tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane

tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane (PubChem CID 158129372) has the molecular formula C84H116N14O9 and a molecular weight of 1465.94 g/mol. Its IUPAC name is tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane
• PubChem CID: 158129372
• Molecular Formula: C84H116N14O9
• Molecular Weight: 1465.94 g/mol
• Exact Mass: 1464.90
• IUPAC Name: tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCC(Cc2cccc(-c3cccc(CN)c3)c2)CC1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCC(=O)NCc1cccc(-c2cccc(CC3CCNCC3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCC(=O)O
• InChI: InChI=1S/C39H51N7O3.C24H32N2O2.C20H29N5O4.CH4/c1-3-35-33(38(44-32-15-19-49-20-16-32)34-26-43-46(4-2)39(34)45-35)25-42-37(48)12-11-36(47)41-24-29-8-6-10-31(23-29)30-9-5-7-28(22-30)21-27-13-17-40-18-14-27;1-24(2,3)28-23(27)26-12-10-18(11-13-26)14-19-6-4-8-21(15-19)22-9-5-7-20(16-22)17-25;1-3-16-14(11-21-17(26)5-6-18(27)28)19(23-13-7-9-29-10-8-13)15-12-22-25(4-2)20(15)24-16;/h5-10,22-23,26-27,32,40H,3-4,11-21,24-25H2,1-2H3,(H,41,47)(H,42,48)(H,44,45);4-9,15-16,18H,10-14,17,25H2,1-3H3;12-13H,3-11H2,1-2H3,(H,21,26)(H,23,24)(H,27,28);1H4
• InChIKey: FSOTWCYSDMCGOR-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 296.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1465.94
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane?

The IUPAC name of tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane (CID 158129372) is tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane.

What is the SMILES notation for tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane?

The canonical SMILES for tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane is C.CC(C)(C)OC(=O)N1CCC(Cc2cccc(-c3cccc(CN)c3)c2)CC1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCC(=O)NCc1cccc(-c2cccc(CC3CCNCC3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCC(=O)O.

What is the InChIKey of tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane?

The InChIKey is FSOTWCYSDMCGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N7O3.C24H32N2O2.C20H29N5O4.CH4/c1-3-35-33(38(44-32-15-19-49-20-16-32)34-26-43-46(4-2)39(34)45-35)25-42-37(48)12-11-36(47)41-24-29-8-6-10-31(23-29)30-9-5-7-28(22-30)21-27-13-17-40-18-14-27;1-24(2,3)28-23(27)26-12-10-18(11-13-26)14-19-6-4-8-21(15-19)22-9-5-7-20(16-22)17-25;1-3-16-14(11-21-17(26)5-6-18(27)28)19(23-13-7-9-29-10-8-13)15-12-22-25(4-2)20(15)24-16;/h5-10,22-23,26-27,32,40H,3-4,11-21,24-25H2,1-2H3,(H,41,47)(H,42,48)(H,44,45);4-9,15-16,18H,10-14,17,25H2,1-3H3;12-13H,3-11H2,1-2H3,(H,21,26)(H,23,24)(H,27,28);1H4.

What are the key properties of tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane?

tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane has a molecular weight of 1465.94 g/mol, XLogP of 13.25, 27 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]piperidine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoic acid;N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]butanediamide;methane is sourced from PubChem (CID 158129372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).