tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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

C94H127N9O15 — CID 161381468

About tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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 (PubChem CID 161381468) has the molecular formula C94H127N9O15 and a molecular weight of 1623.10 g/mol. Its IUPAC name is tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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.

Molecular Properties

• Compound Name: tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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
• PubChem CID: 161381468
• Molecular Formula: C94H127N9O15
• Molecular Weight: 1623.10 g/mol
• Exact Mass: 1621.95
• IUPAC Name: tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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
• SMILES: CCOC(=O)/C=C(/CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(OCc2ccccc2)nc1.CCOC(=O)C[C@@H](CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(=O)[nH]c1.CCOC(=O)C[C@H](CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C36H45N3O5.2C29H41N3O5/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;2*1-5-36-26(34)19-22(23-15-17-25(33)30-20-23)11-8-6-7-9-13-24-16-14-21-12-10-18-32(27(21)31-24)28(35)37-29(2,3)4/h8-10,14-15,19-22,24-25H,5-7,11-13,16-18,23,26H2,1-4H3;2*14-17,20,22H,5-13,18-19H2,1-4H3,(H,30,33)/b29-24-;;/t;2*22-/m.10/s1
• InChIKey: VRTWBRSHTFIXFJ-WFZXLSKRSA-N
• XLogP: 19.26
• TPSA: 294.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.10
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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?

The IUPAC name of tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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 (CID 161381468) is tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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.

What is the SMILES notation for tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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?

The canonical SMILES for tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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 is CCOC(=O)/C=C(/CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(OCc2ccccc2)nc1.CCOC(=O)C[C@@H](CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(=O)[nH]c1.CCOC(=O)C[C@H](CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(=O)[nH]c1.

What is the InChIKey of tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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?

The InChIKey is VRTWBRSHTFIXFJ-WFZXLSKRSA-N. The full InChI is InChI=1S/C36H45N3O5.2C29H41N3O5/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;2*1-5-36-26(34)19-22(23-15-17-25(33)30-20-23)11-8-6-7-9-13-24-16-14-21-12-10-18-32(27(21)31-24)28(35)37-29(2,3)4/h8-10,14-15,19-22,24-25H,5-7,11-13,16-18,23,26H2,1-4H3;2*14-17,20,22H,5-13,18-19H2,1-4H3,(H,30,33)/b29-24-;;/t;2*22-/m.10/s1.

What are the key properties of tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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 has a molecular weight of 1623.10 g/mol, XLogP of 19.26, 35 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[(7R)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[(7S)-9-ethoxy-9-oxo-7-(6-oxo-1H-pyridin-3-yl)nonyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;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 is sourced from PubChem (CID 161381468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).