tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane

C77H105N6O14P — CID 165096112

About tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane

tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane (PubChem CID 165096112) has the molecular formula C77H105N6O14P and a molecular weight of 1369.69 g/mol. Its IUPAC name is tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane.

Molecular Properties

• Compound Name: tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane
• PubChem CID: 165096112
• Molecular Formula: C77H105N6O14P
• Molecular Weight: 1369.69 g/mol
• Exact Mass: 1368.74
• IUPAC Name: tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCCc2ccc(CCCCCCC(=O)c3ccc(OCc4ccccc4)nc3)nc21.CCOC(=O)/C=C(/CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(OCc2ccccc2)nc1.CCOC(=O)CP(=O)(OCC)OCC
• InChI: InChI=1S/C36H45N3O5.C32H39N3O4.C8H17O5P.CH4/c1-5-42-33(40)24-29(30-20-22-32(37-25-30)43-26-27-14-9-8-10-15-27)16-11-6-7-12-18-31-21-19-28-17-13-23-39(34(28)38-31)35(41)44-36(2,3)4;1-32(2,3)39-31(37)35-21-11-14-25-17-19-27(34-30(25)35)15-9-4-5-10-16-28(36)26-18-20-29(33-22-26)38-23-24-12-7-6-8-13-24;1-4-11-8(9)7-14(10,12-5-2)13-6-3;/h8-10,14-15,19-22,24-25H,5-7,11-13,16-18,23,26H2,1-4H3;6-8,12-13,17-20,22H,4-5,9-11,14-16,21,23H2,1-3H3;4-7H2,1-3H3;1H4/b29-24-
• InChIKey: XNONPNVAOIXMIN-WAKDMVOLSA-N
• XLogP: 17.45
• TPSA: 234.30 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.69
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane?

The IUPAC name of tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane (CID 165096112) is tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane.

What is the SMILES notation for tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane?

The canonical SMILES for tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane is C.CC(C)(C)OC(=O)N1CCCc2ccc(CCCCCCC(=O)c3ccc(OCc4ccccc4)nc3)nc21.CCOC(=O)/C=C(/CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(OCc2ccccc2)nc1.CCOC(=O)CP(=O)(OCC)OCC.

What is the InChIKey of tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane?

The InChIKey is XNONPNVAOIXMIN-WAKDMVOLSA-N. The full InChI is InChI=1S/C36H45N3O5.C32H39N3O4.C8H17O5P.CH4/c1-5-42-33(40)24-29(30-20-22-32(37-25-30)43-26-27-14-9-8-10-15-27)16-11-6-7-12-18-31-21-19-28-17-13-23-39(34(28)38-31)35(41)44-36(2,3)4;1-32(2,3)39-31(37)35-21-11-14-25-17-19-27(34-30(25)35)15-9-4-5-10-16-28(36)26-18-20-29(33-22-26)38-23-24-12-7-6-8-13-24;1-4-11-8(9)7-14(10,12-5-2)13-6-3;/h8-10,14-15,19-22,24-25H,5-7,11-13,16-18,23,26H2,1-4H3;6-8,12-13,17-20,22H,4-5,9-11,14-16,21,23H2,1-3H3;4-7H2,1-3H3;1H4/b29-24-;;;.

What are the key properties of tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane?

tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane has a molecular weight of 1369.69 g/mol, XLogP of 17.45, 31 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 2-diethoxyphosphorylacetate;methane is sourced from PubChem (CID 165096112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).