6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline

C25H29N7O — CID 3213532

IUPAC6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline
SMILESCOc1ccc(N2CCN(C(c3ccc4ncccc4c3)c3nnnn3C(C)C)CC2)cc1
InChIInChI=1S/C25H29N7O/c1-18(2)32-25(27-28-29-32)24(20-6-11-23-19(17-20)5-4-12-26-23)31-15-13-30(14-16-31)21-7-9-22(33-3)10-8-21/h4-12,17-18,24H,13-16H2,1-3H3
InChIKeyZRHISPODYFWSAG-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.72
Rot. Bonds6

About 6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline

6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline (PubChem CID 3213532) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline.

Molecular Properties

Compound Name6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline
PubChem CID3213532
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline
SMILESCOc1ccc(N2CCN(C(c3ccc4ncccc4c3)c3nnnn3C(C)C)CC2)cc1
InChIInChI=1S/C25H29N7O/c1-18(2)32-25(27-28-29-32)24(20-6-11-23-19(17-20)5-4-12-26-23)31-15-13-30(14-16-31)21-7-9-22(33-3)10-8-21/h4-12,17-18,24H,13-16H2,1-3H3
InChIKeyZRHISPODYFWSAG-UHFFFAOYSA-N
XLogP3.72
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline?
The IUPAC name of 6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline (CID 3213532) is 6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline.
What is the SMILES notation for 6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline?
The canonical SMILES for 6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline is COc1ccc(N2CCN(C(c3ccc4ncccc4c3)c3nnnn3C(C)C)CC2)cc1.
What is the InChIKey of 6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline?
The InChIKey is ZRHISPODYFWSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-18(2)32-25(27-28-29-32)24(20-6-11-23-19(17-20)5-4-12-26-23)31-15-13-30(14-16-31)21-7-9-22(33-3)10-8-21/h4-12,17-18,24H,13-16H2,1-3H3.
What are the key properties of 6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline?
6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline has a molecular weight of 443.56 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propan-2-yltetrazol-5-yl)methyl]quinoline is sourced from PubChem (CID 3213532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).