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

C27H36N7O3+ — CID 58497153

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCC[n+]2cnn[nH]2)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/p+1/t23-/m1/s1
InChIKeyBLLKULYJBMAVNM-HSZRJFAPSA-O
MW506.63 g/mol
LogP2.43
Rot. Bonds10

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

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 58497153) has the molecular formula C27H36N7O3+ and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID58497153
Molecular FormulaC27H36N7O3+
Molecular Weight506.63 g/mol
Exact Mass506.29
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCC[n+]2cnn[nH]2)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/p+1/t23-/m1/s1
InChIKeyBLLKULYJBMAVNM-HSZRJFAPSA-O
XLogP2.43
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 58497153) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-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-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCC[n+]2cnn[nH]2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is BLLKULYJBMAVNM-HSZRJFAPSA-O. 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/p+1/t23-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 506.63 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-1-ium-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 58497153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).