1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone

C80H95BrN16O11 — CID 157228761

About 1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone

1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone (PubChem CID 157228761) has the molecular formula C80H95BrN16O11 and a molecular weight of 1536.64 g/mol. Its IUPAC name is 1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone
• PubChem CID: 157228761
• Molecular Formula: C80H95BrN16O11
• Molecular Weight: 1536.64 g/mol
• Exact Mass: 1534.65
• IUPAC Name: 1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone
• SMILES: Brc1cccnc1.CC(=O)N1CC(C(=O)c2cccnc2)C1.CC(=O)N1CC(C(N)c2cccnc2)C1.CC(=O)N1CC(C(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)C1.CC(C)(C)OC(=O)N1CC(C(=O)c2cccnc2)C1.CON(C)C(=O)C1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C28H26N6O.C14H18N2O3.C11H15N3O.C11H20N2O4.C11H12N2O2.C5H4BrN/c1-18(35)34-16-22(17-34)27(21-4-3-8-29-15-21)32-23-13-24(28-25(14-23)30-9-10-31-28)20-6-5-19-7-11-33(2)26(19)12-20;1-14(2,3)19-13(18)16-8-11(9-16)12(17)10-5-4-6-15-7-10;1-8(15)14-6-10(7-14)11(12)9-3-2-4-13-5-9;1-11(2,3)17-10(15)13-6-8(7-13)9(14)12(4)16-5;1-8(14)13-6-10(7-13)11(15)9-3-2-4-12-5-9;6-5-2-1-3-7-4-5/h3-15,22,27,32H,16-17H2,1-2H3;4-7,11H,8-9H2,1-3H3;2-5,10-11H,6-7,12H2,1H3;8H,6-7H2,1-5H3;2-5,10H,6-7H2,1H3;1-4H
• InChIKey: ATWBURYFADAVKB-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 316.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.64
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone (CID 157228761) is 1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone is Brc1cccnc1.CC(=O)N1CC(C(=O)c2cccnc2)C1.CC(=O)N1CC(C(N)c2cccnc2)C1.CC(=O)N1CC(C(Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)C1.CC(C)(C)OC(=O)N1CC(C(=O)c2cccnc2)C1.CON(C)C(=O)C1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone?

The InChIKey is ATWBURYFADAVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O.C14H18N2O3.C11H15N3O.C11H20N2O4.C11H12N2O2.C5H4BrN/c1-18(35)34-16-22(17-34)27(21-4-3-8-29-15-21)32-23-13-24(28-25(14-23)30-9-10-31-28)20-6-5-19-7-11-33(2)26(19)12-20;1-14(2,3)19-13(18)16-8-11(9-16)12(17)10-5-4-6-15-7-10;1-8(15)14-6-10(7-14)11(12)9-3-2-4-13-5-9;1-11(2,3)17-10(15)13-6-8(7-13)9(14)12(4)16-5;1-8(14)13-6-10(7-13)11(15)9-3-2-4-12-5-9;6-5-2-1-3-7-4-5/h3-15,22,27,32H,16-17H2,1-2H3;4-7,11H,8-9H2,1-3H3;2-5,10-11H,6-7,12H2,1H3;8H,6-7H2,1-5H3;2-5,10H,6-7H2,1H3;1-4H.

What are the key properties of 1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone?

1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone has a molecular weight of 1536.64 g/mol, XLogP of 10.97, 13 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 157228761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).