1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane

C30H35N7 — CID 143839881

IUPAC1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane
SMILESc1ccc(Cn2nnnc2C(Cc2ccc(-c3ccccn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIInChI=1S/C30H35N7/c1-2-8-25(9-3-1)23-37-30(32-33-34-37)29(36-19-7-18-35(20-21-36)27-10-6-11-27)22-24-13-15-26(16-14-24)28-12-4-5-17-31-28/h1-5,8-9,12-17,27,29H,6-7,10-11,18-23H2
InChIKeyMWHHKJBWEDHUFF-UHFFFAOYSA-N
MW493.66 g/mol
LogP4.63
Rot. Bonds8

About 1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane

1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane (PubChem CID 143839881) has the molecular formula C30H35N7 and a molecular weight of 493.66 g/mol. Its IUPAC name is 1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane
PubChem CID143839881
Molecular FormulaC30H35N7
Molecular Weight493.66 g/mol
Exact Mass493.30
IUPAC Name1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane
SMILESc1ccc(Cn2nnnc2C(Cc2ccc(-c3ccccn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIInChI=1S/C30H35N7/c1-2-8-25(9-3-1)23-37-30(32-33-34-37)29(36-19-7-18-35(20-21-36)27-10-6-11-27)22-24-13-15-26(16-14-24)28-12-4-5-17-31-28/h1-5,8-9,12-17,27,29H,6-7,10-11,18-23H2
InChIKeyMWHHKJBWEDHUFF-UHFFFAOYSA-N
XLogP4.63
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane?
The IUPAC name of 1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane (CID 143839881) is 1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane.
What is the SMILES notation for 1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane?
The canonical SMILES for 1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane is c1ccc(Cn2nnnc2C(Cc2ccc(-c3ccccn3)cc2)N2CCCN(C3CCC3)CC2)cc1.
What is the InChIKey of 1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane?
The InChIKey is MWHHKJBWEDHUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7/c1-2-8-25(9-3-1)23-37-30(32-33-34-37)29(36-19-7-18-35(20-21-36)27-10-6-11-27)22-24-13-15-26(16-14-24)28-12-4-5-17-31-28/h1-5,8-9,12-17,27,29H,6-7,10-11,18-23H2.
What are the key properties of 1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane?
1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane has a molecular weight of 493.66 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzyltetrazol-5-yl)-2-(4-pyridin-2-ylphenyl)ethyl]-4-cyclobutyl-1,4-diazepane is sourced from PubChem (CID 143839881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).