(3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate

C81H107Cl2N13O18 — CID 157100491

About (3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate

(3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate (PubChem CID 157100491) has the molecular formula C81H107Cl2N13O18 and a molecular weight of 1621.73 g/mol. Its IUPAC name is (3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: (3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate
• PubChem CID: 157100491
• Molecular Formula: C81H107Cl2N13O18
• Molecular Weight: 1621.73 g/mol
• Exact Mass: 1619.72
• IUPAC Name: (3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate
• SMILES: CC(C)N1c2ncc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC(=O)[C@@H]1C.CC(C)N1c2ncc(CO)cc2CC(=O)[C@@H]1C.CCOC(=O)[C@H](C)CC(C)C.CCOC(=O)[C@H](C)N(c1ncc(C(=O)OC)cc1[N+](=O)[O-])C(C)C.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)CC(=O)[C@H](C)N2C(C)C
• InChI: InChI=1S/C23H27ClN4O.C15H21N3O6.C14H18N2O3.C13H18N2O2.C9H18O2.C7H5ClN2O4/c1-15(2)28-16(3)23(29)26-21-12-17(13-25-22(21)28)14-27-10-8-19(9-11-27)18-4-6-20(24)7-5-18;1-6-24-14(19)10(4)17(9(2)3)13-12(18(21)22)7-11(8-16-13)15(20)23-5;1-8(2)16-9(3)12(17)6-10-5-11(14(18)19-4)7-15-13(10)16;1-8(2)15-9(3)12(17)5-11-4-10(7-16)6-14-13(11)15;1-5-11-9(10)8(4)6-7(2)3;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,26,29);7-10H,6H2,1-5H3;5,7-9H,6H2,1-4H3;4,6,8-9,16H,5,7H2,1-3H3;7-8H,5-6H2,1-4H3;2-3H,1H3/t16-;10-;2*9-;8-;/m00001./s1
• InChIKey: AFSBGSHTQIDBKA-QEJWCKPFSA-N
• XLogP: 13.08
• TPSA: 381.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.73
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 (3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate?

The IUPAC name of (3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate (CID 157100491) is (3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for (3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for (3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate is CC(C)N1c2ncc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC(=O)[C@@H]1C.CC(C)N1c2ncc(CO)cc2CC(=O)[C@@H]1C.CCOC(=O)[C@H](C)CC(C)C.CCOC(=O)[C@H](C)N(c1ncc(C(=O)OC)cc1[N+](=O)[O-])C(C)C.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)CC(=O)[C@H](C)N2C(C)C.

What is the InChIKey of (3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate?

The InChIKey is AFSBGSHTQIDBKA-QEJWCKPFSA-N. The full InChI is InChI=1S/C23H27ClN4O.C15H21N3O6.C14H18N2O3.C13H18N2O2.C9H18O2.C7H5ClN2O4/c1-15(2)28-16(3)23(29)26-21-12-17(13-25-22(21)28)14-27-10-8-19(9-11-27)18-4-6-20(24)7-5-18;1-6-24-14(19)10(4)17(9(2)3)13-12(18(21)22)7-11(8-16-13)15(20)23-5;1-8(2)16-9(3)12(17)6-10-5-11(14(18)19-4)7-15-13(10)16;1-8(2)15-9(3)12(17)5-11-4-10(7-16)6-14-13(11)15;1-5-11-9(10)8(4)6-7(2)3;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,26,29);7-10H,6H2,1-5H3;5,7-9H,6H2,1-4H3;4,6,8-9,16H,5,7H2,1-3H3;7-8H,5-6H2,1-4H3;2-3H,1H3/t16-;10-;2*9-;8-;/m00001./s1.

What are the key properties of (3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate?

(3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate has a molecular weight of 1621.73 g/mol, XLogP of 13.08, 21 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 157100491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).