2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C99H119B3Cl2N16O17 — CID 157208616

About 2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157208616) has the molecular formula C99H119B3Cl2N16O17 and a molecular weight of 1908.48 g/mol. Its IUPAC name is 2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157208616
• Molecular Formula: C99H119B3Cl2N16O17
• Molecular Weight: 1908.48 g/mol
• Exact Mass: 1906.86
• IUPAC Name: 2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(=O)OCc1c(-c2cc(Nc3ccc(C4CN(C)C4)cn3)c(=O)n(C)c2)ccnc1N1CCc2c(cc3n2CCCC3)C1=O.CC(=O)OCc1c(Cl)ccnc1N1CCc2c(cc3n2CCCC3)C1=O.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C1c2cc3n(c2CCN1c1nccc(B(O)O)c1CO)CCCC3.O=C1c2cc3n(c2CCN1c1nccc(Cl)c1CO)CCCC3
• InChI: InChI=1S/C34H37N7O4.C19H20ClN3O3.C17H20BN3O4.C17H18ClN3O2.C12H24B2O4/c1-21(42)45-20-28-26(9-11-35-32(28)41-13-10-30-27(33(41)43)15-25-6-4-5-12-40(25)30)23-14-29(34(44)39(3)19-23)37-31-8-7-22(16-36-31)24-17-38(2)18-24;1-12(24)26-11-15-16(20)5-7-21-18(15)23-9-6-17-14(19(23)25)10-13-4-2-3-8-22(13)17;22-10-13-14(18(24)25)4-6-19-16(13)21-8-5-15-12(17(21)23)9-11-3-1-2-7-20(11)15;18-14-4-6-19-16(13(14)10-22)21-8-5-15-12(17(21)23)9-11-3-1-2-7-20(11)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-9,11,14-16,19,24H,4-6,10,12-13,17-18,20H2,1-3H3,(H,36,37);5,7,10H,2-4,6,8-9,11H2,1H3;4,6,9,22,24-25H,1-3,5,7-8,10H2;4,6,9,22H,1-3,5,7-8,10H2;1-8H3
• InChIKey: ARQDWTJJAOZWHM-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 373.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1908.48
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157208616) is 2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(=O)OCc1c(-c2cc(Nc3ccc(C4CN(C)C4)cn3)c(=O)n(C)c2)ccnc1N1CCc2c(cc3n2CCCC3)C1=O.CC(=O)OCc1c(Cl)ccnc1N1CCc2c(cc3n2CCCC3)C1=O.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C1c2cc3n(c2CCN1c1nccc(B(O)O)c1CO)CCCC3.O=C1c2cc3n(c2CCN1c1nccc(Cl)c1CO)CCCC3.

What is the InChIKey of 2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is ARQDWTJJAOZWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O4.C19H20ClN3O3.C17H20BN3O4.C17H18ClN3O2.C12H24B2O4/c1-21(42)45-20-28-26(9-11-35-32(28)41-13-10-30-27(33(41)43)15-25-6-4-5-12-40(25)30)23-14-29(34(44)39(3)19-23)37-31-8-7-22(16-36-31)24-17-38(2)18-24;1-12(24)26-11-15-16(20)5-7-21-18(15)23-9-6-17-14(19(23)25)10-13-4-2-3-8-22(13)17;22-10-13-14(18(24)25)4-6-19-16(13)21-8-5-15-12(17(21)23)9-11-3-1-2-7-20(11)15;18-14-4-6-19-16(13(14)10-22)21-8-5-15-12(17(21)23)9-11-3-1-2-7-20(11)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-9,11,14-16,19,24H,4-6,10,12-13,17-18,20H2,1-3H3,(H,36,37);5,7,10H,2-4,6,8-9,11H2,1H3;4,6,9,22,24-25H,1-3,5,7-8,10H2;4,6,9,22H,1-3,5,7-8,10H2;1-8H3.

What are the key properties of 2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1908.48 g/mol, XLogP of 11.57, 16 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one;[4-chloro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;[3-(hydroxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-4-pyridinyl]boronic acid;[4-[1-methyl-5-[[5-(1-methylazetidin-3-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)-3-pyridinyl]methyl acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157208616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).