7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide

C31H26N6O2 — CID 23224640

IUPAC7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide
SMILESO=C(NCCCc1ccc(-c2nn[nH]n2)cc1)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIInChI=1S/C31H26N6O2/c38-31(32-17-3-4-21-7-9-24(10-8-21)30-34-36-37-35-30)25-12-11-22-14-16-28(19-26(22)18-25)39-20-27-15-13-23-5-1-2-6-29(23)33-27/h1-2,5-16,18-19H,3-4,17,20H2,(H,32,38)(H,34,35,36,37)
InChIKeyYPMRTBGTPRNYHB-UHFFFAOYSA-N
MW514.59 g/mol
LogP5.51
Rot. Bonds9

About 7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide

7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide (PubChem CID 23224640) has the molecular formula C31H26N6O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide
PubChem CID23224640
Molecular FormulaC31H26N6O2
Molecular Weight514.59 g/mol
Exact Mass514.21
IUPAC Name7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide
SMILESO=C(NCCCc1ccc(-c2nn[nH]n2)cc1)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIInChI=1S/C31H26N6O2/c38-31(32-17-3-4-21-7-9-24(10-8-21)30-34-36-37-35-30)25-12-11-22-14-16-28(19-26(22)18-25)39-20-27-15-13-23-5-1-2-6-29(23)33-27/h1-2,5-16,18-19H,3-4,17,20H2,(H,32,38)(H,34,35,36,37)
InChIKeyYPMRTBGTPRNYHB-UHFFFAOYSA-N
XLogP5.51
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide?
The IUPAC name of 7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide (CID 23224640) is 7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide.
What is the SMILES notation for 7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide?
The canonical SMILES for 7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide is O=C(NCCCc1ccc(-c2nn[nH]n2)cc1)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1.
What is the InChIKey of 7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide?
The InChIKey is YPMRTBGTPRNYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O2/c38-31(32-17-3-4-21-7-9-24(10-8-21)30-34-36-37-35-30)25-12-11-22-14-16-28(19-26(22)18-25)39-20-27-15-13-23-5-1-2-6-29(23)33-27/h1-2,5-16,18-19H,3-4,17,20H2,(H,32,38)(H,34,35,36,37).
What are the key properties of 7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide?
7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(quinolin-2-ylmethoxy)-N-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]naphthalene-2-carboxamide is sourced from PubChem (CID 23224640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).