3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate

C30H37Cl2N3O6 — CID 142696548

IUPAC3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)CC2CN(C(=O)OC(C)(C)C)CC1N2C
InChIInChI=1S/C30H37Cl2N3O6/c1-7-38-28(36)26-21(14-20-16-35(17-24(26)34(20)6)29(37)41-30(3,4)5)19-8-9-25(33-15-19)39-10-11-40-27-22(31)12-18(2)13-23(27)32/h8-9,12-13,15,20,24H,7,10-11,14,16-17H2,1-6H3
InChIKeyLNRQCKBTCLGSCQ-UHFFFAOYSA-N
MW606.55 g/mol
LogP5.79
Rot. Bonds8

About 3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate

3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate (PubChem CID 142696548) has the molecular formula C30H37Cl2N3O6 and a molecular weight of 606.55 g/mol. Its IUPAC name is 3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
PubChem CID142696548
Molecular FormulaC30H37Cl2N3O6
Molecular Weight606.55 g/mol
Exact Mass605.21
IUPAC Name3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)CC2CN(C(=O)OC(C)(C)C)CC1N2C
InChIInChI=1S/C30H37Cl2N3O6/c1-7-38-28(36)26-21(14-20-16-35(17-24(26)34(20)6)29(37)41-30(3,4)5)19-8-9-25(33-15-19)39-10-11-40-27-22(31)12-18(2)13-23(27)32/h8-9,12-13,15,20,24H,7,10-11,14,16-17H2,1-6H3
InChIKeyLNRQCKBTCLGSCQ-UHFFFAOYSA-N
XLogP5.79
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate (CID 142696548) is 3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate is CCOC(=O)C1=C(c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)CC2CN(C(=O)OC(C)(C)C)CC1N2C.
What is the InChIKey of 3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate?
The InChIKey is LNRQCKBTCLGSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N3O6/c1-7-38-28(36)26-21(14-20-16-35(17-24(26)34(20)6)29(37)41-30(3,4)5)19-8-9-25(33-15-19)39-10-11-40-27-22(31)12-18(2)13-23(27)32/h8-9,12-13,15,20,24H,7,10-11,14,16-17H2,1-6H3.
What are the key properties of 3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate?
3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate has a molecular weight of 606.55 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate is sourced from PubChem (CID 142696548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).