tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride

C109H126Cl5N23O12 — CID 157198413

About tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride

tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride (PubChem CID 157198413) has the molecular formula C109H126Cl5N23O12 and a molecular weight of 2127.62 g/mol. Its IUPAC name is tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride
• PubChem CID: 157198413
• Molecular Formula: C109H126Cl5N23O12
• Molecular Weight: 2127.62 g/mol
• Exact Mass: 2123.84
• IUPAC Name: tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride
• SMILES: C.CC(C)(C)OC(=O)NC1CNC1.CC1CN(c2ccc3ccccc3n2)C1.CO.COC(OC)(OC)OC.COc1nc2cccnc2n1C1CN(c2ccc3ccccc3n2)C1.Cl.Cl.Cl.Clc1ccc2ccccc2n1.NC1CN(c2ccc3ccccc3n2)C1.Nc1cccnc1CC1CN(c2ccc3ccccc3n2)C1.O=[N+]([O-])c1cccnc1CC1CN(c2ccc3ccccc3n2)C1.O=[N+]([O-])c1cccnc1Cl
• InChI: InChI=1S/C19H17N5O.C18H16N4O2.C18H18N4.C13H14N2.C12H13N3.C9H6ClN.C8H16N2O2.C5H3ClN2O2.C5H12O4.CH4O.CH4.3ClH/c1-25-19-22-16-7-4-10-20-18(16)24(19)14-11-23(12-14)17-9-8-13-5-2-3-6-15(13)21-17;23-22(24)17-6-3-9-19-16(17)10-13-11-21(12-13)18-8-7-14-4-1-2-5-15(14)20-18;19-15-5-3-9-20-17(15)10-13-11-22(12-13)18-8-7-14-4-1-2-6-16(14)21-18;1-10-8-15(9-10)13-7-6-11-4-2-3-5-12(11)14-13;13-10-7-15(8-10)12-6-5-9-3-1-2-4-11(9)14-12;10-9-6-5-7-3-1-2-4-8(7)11-9;1-8(2,3)12-7(11)10-6-4-9-5-6;6-5-4(8(9)10)2-1-3-7-5;1-6-5(7-2,8-3)9-4;1-2;;;;/h2-10,14H,11-12H2,1H3;1-9,13H,10-12H2;1-9,13H,10-12,19H2;2-7,10H,8-9H2,1H3;1-6,10H,7-8,13H2;1-6H;6,9H,4-5H2,1-3H3,(H,10,11);1-3H;1-4H3;2H,1H3;1H4;3*1H
• InChIKey: PDSWJDLIYIVIOJ-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 417.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2127.62
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride?

The IUPAC name of tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride (CID 157198413) is tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride.

What is the SMILES notation for tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride?

The canonical SMILES for tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride is C.CC(C)(C)OC(=O)NC1CNC1.CC1CN(c2ccc3ccccc3n2)C1.CO.COC(OC)(OC)OC.COc1nc2cccnc2n1C1CN(c2ccc3ccccc3n2)C1.Cl.Cl.Cl.Clc1ccc2ccccc2n1.NC1CN(c2ccc3ccccc3n2)C1.Nc1cccnc1CC1CN(c2ccc3ccccc3n2)C1.O=[N+]([O-])c1cccnc1CC1CN(c2ccc3ccccc3n2)C1.O=[N+]([O-])c1cccnc1Cl.

What is the InChIKey of tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride?

The InChIKey is PDSWJDLIYIVIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O.C18H16N4O2.C18H18N4.C13H14N2.C12H13N3.C9H6ClN.C8H16N2O2.C5H3ClN2O2.C5H12O4.CH4O.CH4.3ClH/c1-25-19-22-16-7-4-10-20-18(16)24(19)14-11-23(12-14)17-9-8-13-5-2-3-6-15(13)21-17;23-22(24)17-6-3-9-19-16(17)10-13-11-21(12-13)18-8-7-14-4-1-2-5-15(14)20-18;19-15-5-3-9-20-17(15)10-13-11-22(12-13)18-8-7-14-4-1-2-6-16(14)21-18;1-10-8-15(9-10)13-7-6-11-4-2-3-5-12(11)14-13;13-10-7-15(8-10)12-6-5-9-3-1-2-4-11(9)14-12;10-9-6-5-7-3-1-2-4-8(7)11-9;1-8(2,3)12-7(11)10-6-4-9-5-6;6-5-4(8(9)10)2-1-3-7-5;1-6-5(7-2,8-3)9-4;1-2;;;;/h2-10,14H,11-12H2,1H3;1-9,13H,10-12H2;1-9,13H,10-12,19H2;2-7,10H,8-9H2,1H3;1-6,10H,7-8,13H2;1-6H;6,9H,4-5H2,1-3H3,(H,10,11);1-3H;1-4H3;2H,1H3;1H4;3*1H.

What are the key properties of tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride?

tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride has a molecular weight of 2127.62 g/mol, XLogP of 19.94, 18 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(azetidin-3-yl)carbamate;2-chloro-3-nitropyridine;2-chloroquinoline;methane;methanol;2-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)azetidin-1-yl]quinoline;2-(3-methylazetidin-1-yl)quinoline;2-[3-[(3-nitro-2-pyridinyl)methyl]azetidin-1-yl]quinoline;1-quinolin-2-ylazetidin-3-amine;2-[(1-quinolin-2-ylazetidin-3-yl)methyl]pyridin-3-amine;tetramethoxymethane;trihydrochloride is sourced from PubChem (CID 157198413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).