tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one

C78H87Cl10N16O9P — CID 163444319

About tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one

tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one (PubChem CID 163444319) has the molecular formula C78H87Cl10N16O9P and a molecular weight of 1778.16 g/mol. Its IUPAC name is tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one
• PubChem CID: 163444319
• Molecular Formula: C78H87Cl10N16O9P
• Molecular Weight: 1778.16 g/mol
• Exact Mass: 1772.35
• IUPAC Name: tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.O=P(Cl)(Cl)Cl.[C-]#[N+]c1c(Cl)c2cc(Cl)c(Cl)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Cl)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O.[C-]#[N+]c1c(O)c2cc(Cl)c(Cl)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O
• InChI: InChI=1S/C29H34Cl2N6O3.C20H17Cl3N4O.C20H18Cl2N4O2.C9H18N2O2.Cl3OP/c1-16(2)18-9-10-33-21(17(3)4)24(18)37-26-19(15-20(30)25(31)34-26)23(22(32-8)27(37)38)35-11-13-36(14-12-35)28(39)40-29(5,6)7;1-9(2)11-6-7-25-15(10(3)4)17(11)27-19-12(8-13(21)18(23)26-19)14(22)16(24-5)20(27)28;1-9(2)11-6-7-24-14(10(3)4)16(11)26-19-12(8-13(21)18(22)25-19)17(27)15(23-5)20(26)28;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5(2,3)4/h9-10,15-17H,11-14H2,1-7H3;6-10H,1-4H3;6-10,27H,1-4H3;10H,4-7H2,1-3H3
• InChIKey: BBFGBRJMKLLYTF-UHFFFAOYSA-N
• XLogP: 22.71
• TPSA: 268.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1778.16
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one?

The IUPAC name of tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one (CID 163444319) is tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one.

What is the SMILES notation for tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one?

The canonical SMILES for tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one is CC(C)(C)OC(=O)N1CCNCC1.O=P(Cl)(Cl)Cl.[C-]#[N+]c1c(Cl)c2cc(Cl)c(Cl)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Cl)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O.[C-]#[N+]c1c(O)c2cc(Cl)c(Cl)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O.

What is the InChIKey of tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one?

The InChIKey is BBFGBRJMKLLYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O3.C20H17Cl3N4O.C20H18Cl2N4O2.C9H18N2O2.Cl3OP/c1-16(2)18-9-10-33-21(17(3)4)24(18)37-26-19(15-20(30)25(31)34-26)23(22(32-8)27(37)38)35-11-13-36(14-12-35)28(39)40-29(5,6)7;1-9(2)11-6-7-25-15(10(3)4)17(11)27-19-12(8-13(21)18(23)26-19)14(22)16(24-5)20(27)28;1-9(2)11-6-7-24-14(10(3)4)16(11)26-19-12(8-13(21)18(22)25-19)17(27)15(23-5)20(26)28;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5(2,3)4/h9-10,15-17H,11-14H2,1-7H3;6-10H,1-4H3;6-10,27H,1-4H3;10H,4-7H2,1-3H3;.

What are the key properties of tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one?

tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one has a molecular weight of 1778.16 g/mol, XLogP of 22.71, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride;4,6,7-trichloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-3-isocyano-1,8-naphthyridin-2-one is sourced from PubChem (CID 163444319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).