2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine

C43H38N6O — CID 56981104

IUPAC2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine
SMILESCCc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c2c(n1)CCNC2
InChIInChI=1S/C43H38N6O/c1-2-36-28-41(39-29-44-26-25-40(39)45-36)50-30-31-23-24-37(32-15-7-3-8-16-32)38(27-31)42-46-48-49(47-42)43(33-17-9-4-10-18-33,34-19-11-5-12-20-34)35-21-13-6-14-22-35/h3-24,27-28,44H,2,25-26,29-30H2,1H3
InChIKeyLMSYXVBGMHMAEV-UHFFFAOYSA-N
MW654.82 g/mol
LogP8.03
Rot. Bonds10

About 2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine

2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine (PubChem CID 56981104) has the molecular formula C43H38N6O and a molecular weight of 654.82 g/mol. Its IUPAC name is 2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine.

Molecular Properties

Compound Name2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine
PubChem CID56981104
Molecular FormulaC43H38N6O
Molecular Weight654.82 g/mol
Exact Mass654.31
IUPAC Name2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine
SMILESCCc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c2c(n1)CCNC2
InChIInChI=1S/C43H38N6O/c1-2-36-28-41(39-29-44-26-25-40(39)45-36)50-30-31-23-24-37(32-15-7-3-8-16-32)38(27-31)42-46-48-49(47-42)43(33-17-9-4-10-18-33,34-19-11-5-12-20-34)35-21-13-6-14-22-35/h3-24,27-28,44H,2,25-26,29-30H2,1H3
InChIKeyLMSYXVBGMHMAEV-UHFFFAOYSA-N
XLogP8.03
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine?
The IUPAC name of 2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine (CID 56981104) is 2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine.
What is the SMILES notation for 2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine?
The canonical SMILES for 2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine is CCc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c2c(n1)CCNC2.
What is the InChIKey of 2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine?
The InChIKey is LMSYXVBGMHMAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N6O/c1-2-36-28-41(39-29-44-26-25-40(39)45-36)50-30-31-23-24-37(32-15-7-3-8-16-32)38(27-31)42-46-48-49(47-42)43(33-17-9-4-10-18-33,34-19-11-5-12-20-34)35-21-13-6-14-22-35/h3-24,27-28,44H,2,25-26,29-30H2,1H3.
What are the key properties of 2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine?
2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine has a molecular weight of 654.82 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine is sourced from PubChem (CID 56981104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).