tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C31H42N4O9 — CID 11614211

IUPACtert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCOc3ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c3)nc21
InChIInChI=1S/C31H42N4O9/c1-29(2,3)42-26(36)33-17-10-11-20-12-13-21(32-25(20)33)16-18-41-22-14-15-23(24(19-22)35(39)40)34(27(37)43-30(4,5)6)28(38)44-31(7,8)9/h12-15,19H,10-11,16-18H2,1-9H3
InChIKeyPWZFAXZOVVFIMV-UHFFFAOYSA-N
MW614.70 g/mol
LogP6.98
Rot. Bonds6

About tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 11614211) has the molecular formula C31H42N4O9 and a molecular weight of 614.70 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID11614211
Molecular FormulaC31H42N4O9
Molecular Weight614.70 g/mol
Exact Mass614.30
IUPAC Nametert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCOc3ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c3)nc21
InChIInChI=1S/C31H42N4O9/c1-29(2,3)42-26(36)33-17-10-11-20-12-13-21(32-25(20)33)16-18-41-22-14-15-23(24(19-22)35(39)40)34(27(37)43-30(4,5)6)28(38)44-31(7,8)9/h12-15,19H,10-11,16-18H2,1-9H3
InChIKeyPWZFAXZOVVFIMV-UHFFFAOYSA-N
XLogP6.98
TPSA150.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 11614211) is tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(CCOc3ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c3)nc21.
What is the InChIKey of tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is PWZFAXZOVVFIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O9/c1-29(2,3)42-26(36)33-17-10-11-20-12-13-21(32-25(20)33)16-18-41-22-14-15-23(24(19-22)35(39)40)34(27(37)43-30(4,5)6)28(38)44-31(7,8)9/h12-15,19H,10-11,16-18H2,1-9H3.
What are the key properties of tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 614.70 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 11614211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).