1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane

C21H26N6O — CID 1437502

IUPAC1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane
SMILESCOc1ccc(Cn2nnnc2[C@@H](c2ccccn2)N2CCCCCC2)cc1
InChIInChI=1S/C21H26N6O/c1-28-18-11-9-17(10-12-18)16-27-21(23-24-25-27)20(19-8-4-5-13-22-19)26-14-6-2-3-7-15-26/h4-5,8-13,20H,2-3,6-7,14-16H2,1H3/t20-/m1/s1
InChIKeyNVPAFMGDJFPHLG-HXUWFJFHSA-N
MW378.48 g/mol
LogP3.09
Rot. Bonds6

About 1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane

1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane (PubChem CID 1437502) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane.

Molecular Properties

Compound Name1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane
PubChem CID1437502
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane
SMILESCOc1ccc(Cn2nnnc2[C@@H](c2ccccn2)N2CCCCCC2)cc1
InChIInChI=1S/C21H26N6O/c1-28-18-11-9-17(10-12-18)16-27-21(23-24-25-27)20(19-8-4-5-13-22-19)26-14-6-2-3-7-15-26/h4-5,8-13,20H,2-3,6-7,14-16H2,1H3/t20-/m1/s1
InChIKeyNVPAFMGDJFPHLG-HXUWFJFHSA-N
XLogP3.09
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane
CID 3229271
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]-3,4-dihydro-1H-isoquinoline
CID 3229154
2-[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 6557850
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433889
1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433890
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-phenylpiperazine
CID 3209960
1-[(S)-(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 51685587
1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
CID 1446262
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159678
4-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]thiomorpholine
CID 1432179
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 1446248
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1446260

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane?
The IUPAC name of 1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane (CID 1437502) is 1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane.
What is the SMILES notation for 1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane?
The canonical SMILES for 1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane is COc1ccc(Cn2nnnc2[C@@H](c2ccccn2)N2CCCCCC2)cc1.
What is the InChIKey of 1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane?
The InChIKey is NVPAFMGDJFPHLG-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N6O/c1-28-18-11-9-17(10-12-18)16-27-21(23-24-25-27)20(19-8-4-5-13-22-19)26-14-6-2-3-7-15-26/h4-5,8-13,20H,2-3,6-7,14-16H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane?
1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane has a molecular weight of 378.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]azepane is sourced from PubChem (CID 1437502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).