tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane

C65H72Cl2FN11O7 — CID 162011596

About tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane

tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane (PubChem CID 162011596) has the molecular formula C65H72Cl2FN11O7 and a molecular weight of 1210.27 g/mol. Its IUPAC name is tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane.

Molecular Properties

• Compound Name: tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane
• PubChem CID: 162011596
• Molecular Formula: C65H72Cl2FN11O7
• Molecular Weight: 1210.27 g/mol
• Exact Mass: 1208.50
• IUPAC Name: tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane
• SMILES: C.Cc1cc(NC(=O)OC(C)(C)C)cc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccncc12.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CN.O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccncc12.[2H]CF
• InChI: InChI=1S/C32H32ClN5O3.C18H12ClN3O2.C13H21N3O2.CH3F.CH4/c1-19-10-24(37-31(40)41-32(3,4)5)11-20(2)25(19)16-36-30(39)27-18-38(29-8-9-34-15-26(27)29)17-21-6-7-28-22(12-21)13-23(33)14-35-28;19-13-6-12-5-11(1-2-16(12)21-7-13)9-22-10-15(18(23)24)14-8-20-4-3-17(14)22;1-8-6-11(15-9(2)10(8)7-14)16-12(17)18-13(3,4)5;1-2;/h6-15,18H,16-17H2,1-5H3,(H,36,39)(H,37,40);1-8,10H,9H2,(H,23,24);6H,7,14H2,1-5H3,(H,15,16,17);1H3;1H4/i;;;1D
• InChIKey: YTNZRPHOYVCCAS-JLMMQWLNSA-N
• XLogP: 14.89
• TPSA: 243.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.27
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane?

The IUPAC name of tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane (CID 162011596) is tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane.

What is the SMILES notation for tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane?

The canonical SMILES for tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane is C.Cc1cc(NC(=O)OC(C)(C)C)cc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccncc12.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CN.O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccncc12.[2H]CF.

What is the InChIKey of tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane?

The InChIKey is YTNZRPHOYVCCAS-JLMMQWLNSA-N. The full InChI is InChI=1S/C32H32ClN5O3.C18H12ClN3O2.C13H21N3O2.CH3F.CH4/c1-19-10-24(37-31(40)41-32(3,4)5)11-20(2)25(19)16-36-30(39)27-18-38(29-8-9-34-15-26(27)29)17-21-6-7-28-22(12-21)13-23(33)14-35-28;19-13-6-12-5-11(1-2-16(12)21-7-13)9-22-10-15(18(23)24)14-8-20-4-3-17(14)22;1-8-6-11(15-9(2)10(8)7-14)16-12(17)18-13(3,4)5;1-2;/h6-15,18H,16-17H2,1-5H3,(H,36,39)(H,37,40);1-8,10H,9H2,(H,23,24);6H,7,14H2,1-5H3,(H,15,16,17);1H3;1H4/i;;;1D;.

What are the key properties of tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane?

tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane has a molecular weight of 1210.27 g/mol, XLogP of 14.89, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carbonyl]amino]methyl]-3,5-dimethylphenyl]carbamate;1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylic acid;deuterio(fluoro)methane;methane is sourced from PubChem (CID 162011596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).