2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C27H35N7O3 — CID 25127394

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCn2cnnn2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C27H35N7O3/c1-4-31-13-15-32(16-14-31)24-8-5-7-21-22(24)18-34(27(21)35)23(9-6-12-33-19-28-29-30-33)20-10-11-25(36-2)26(17-20)37-3/h5,7-8,10-11,17,19,23H,4,6,9,12-16,18H2,1-3H3/t23-/m1/s1
InChIKeyBLLKULYJBMAVNM-HSZRJFAPSA-N
MW505.62 g/mol
LogP3.01
Rot. Bonds10

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25127394) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID25127394
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCn2cnnn2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C27H35N7O3/c1-4-31-13-15-32(16-14-31)24-8-5-7-21-22(24)18-34(27(21)35)23(9-6-12-33-19-28-29-30-33)20-10-11-25(36-2)26(17-20)37-3/h5,7-8,10-11,17,19,23H,4,6,9,12-16,18H2,1-3H3/t23-/m1/s1
InChIKeyBLLKULYJBMAVNM-HSZRJFAPSA-N
XLogP3.01
TPSA88.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25127394) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCn2cnnn2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is BLLKULYJBMAVNM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-4-31-13-15-32(16-14-31)24-8-5-7-21-22(24)18-34(27(21)35)23(9-6-12-33-19-28-29-30-33)20-10-11-25(36-2)26(17-20)37-3/h5,7-8,10-11,17,19,23H,4,6,9,12-16,18H2,1-3H3/t23-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 505.62 g/mol, XLogP of 3.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(tetrazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25127394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).