1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide

C31H34N8O2 — CID 67790259

IUPAC1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide
SMILESO=C(Nc1nn[nH]n1)C1(OCCN2CCCN(Cc3cccnc3-c3ccccc3)CC2)CC=Cc2ccccc21
InChIInChI=1S/C31H34N8O2/c40-29(33-30-34-36-37-35-30)31(15-6-12-24-9-4-5-14-27(24)31)41-22-21-38-17-8-18-39(20-19-38)23-26-13-7-16-32-28(26)25-10-2-1-3-11-25/h1-7,9-14,16H,8,15,17-23H2,(H2,33,34,35,36,37,40)
InChIKeyCJHRYRLOKQELCI-UHFFFAOYSA-N
MW550.67 g/mol
LogP3.74
Rot. Bonds9

About 1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide

1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide (PubChem CID 67790259) has the molecular formula C31H34N8O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide
PubChem CID67790259
Molecular FormulaC31H34N8O2
Molecular Weight550.67 g/mol
Exact Mass550.28
IUPAC Name1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide
SMILESO=C(Nc1nn[nH]n1)C1(OCCN2CCCN(Cc3cccnc3-c3ccccc3)CC2)CC=Cc2ccccc21
InChIInChI=1S/C31H34N8O2/c40-29(33-30-34-36-37-35-30)31(15-6-12-24-9-4-5-14-27(24)31)41-22-21-38-17-8-18-39(20-19-38)23-26-13-7-16-32-28(26)25-10-2-1-3-11-25/h1-7,9-14,16H,8,15,17-23H2,(H2,33,34,35,36,37,40)
InChIKeyCJHRYRLOKQELCI-UHFFFAOYSA-N
XLogP3.74
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.67
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide?
The IUPAC name of 1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide (CID 67790259) is 1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide.
What is the SMILES notation for 1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide?
The canonical SMILES for 1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide is O=C(Nc1nn[nH]n1)C1(OCCN2CCCN(Cc3cccnc3-c3ccccc3)CC2)CC=Cc2ccccc21.
What is the InChIKey of 1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide?
The InChIKey is CJHRYRLOKQELCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2/c40-29(33-30-34-36-37-35-30)31(15-6-12-24-9-4-5-14-27(24)31)41-22-21-38-17-8-18-39(20-19-38)23-26-13-7-16-32-28(26)25-10-2-1-3-11-25/h1-7,9-14,16H,8,15,17-23H2,(H2,33,34,35,36,37,40).
What are the key properties of 1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide?
1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide has a molecular weight of 550.67 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-phenyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N-(2H-tetrazol-5-yl)-2H-naphthalene-1-carboxamide is sourced from PubChem (CID 67790259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).