2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine

C27H29N5O — CID 11510469

IUPAC2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine
SMILESCn1nnnc1-c1ccc(C(C)(c2ccc(OCc3ccccn3)cc2)C2(C)CCC2)cc1
InChIInChI=1S/C27H29N5O/c1-26(16-6-17-26)27(2,21-10-8-20(9-11-21)25-29-30-31-32(25)3)22-12-14-24(15-13-22)33-19-23-7-4-5-18-28-23/h4-5,7-15,18H,6,16-17,19H2,1-3H3
InChIKeyCIWGTVLTJDDRQD-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.35
Rot. Bonds7

About 2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine

2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine (PubChem CID 11510469) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine
PubChem CID11510469
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine
SMILESCn1nnnc1-c1ccc(C(C)(c2ccc(OCc3ccccn3)cc2)C2(C)CCC2)cc1
InChIInChI=1S/C27H29N5O/c1-26(16-6-17-26)27(2,21-10-8-20(9-11-21)25-29-30-31-32(25)3)22-12-14-24(15-13-22)33-19-23-7-4-5-18-28-23/h4-5,7-15,18H,6,16-17,19H2,1-3H3
InChIKeyCIWGTVLTJDDRQD-UHFFFAOYSA-N
XLogP5.35
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine?
The IUPAC name of 2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine (CID 11510469) is 2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine?
The canonical SMILES for 2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine is Cn1nnnc1-c1ccc(C(C)(c2ccc(OCc3ccccn3)cc2)C2(C)CCC2)cc1.
What is the InChIKey of 2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine?
The InChIKey is CIWGTVLTJDDRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-26(16-6-17-26)27(2,21-10-8-20(9-11-21)25-29-30-31-32(25)3)22-12-14-24(15-13-22)33-19-23-7-4-5-18-28-23/h4-5,7-15,18H,6,16-17,19H2,1-3H3.
What are the key properties of 2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine?
2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine has a molecular weight of 439.56 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine is sourced from PubChem (CID 11510469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).