2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline

C20H29N5 — CID 647670

IUPAC2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(C)C(c1nnnn1C1CCCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H29N5/c1-15(2)19(24-13-12-16-8-6-7-9-17(16)14-24)20-21-22-23-25(20)18-10-4-3-5-11-18/h6-9,15,18-19H,3-5,10-14H2,1-2H3
InChIKeyCQUCRFSFRMPPLR-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.93
Rot. Bonds4

About 2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline

2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 647670) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline
PubChem CID647670
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(C)C(c1nnnn1C1CCCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H29N5/c1-15(2)19(24-13-12-16-8-6-7-9-17(16)14-24)20-21-22-23-25(20)18-10-4-3-5-11-18/h6-9,15,18-19H,3-5,10-14H2,1-2H3
InChIKeyCQUCRFSFRMPPLR-UHFFFAOYSA-N
XLogP3.93
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline (CID 647670) is 2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline is CC(C)C(c1nnnn1C1CCCCC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is CQUCRFSFRMPPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-15(2)19(24-13-12-16-8-6-7-9-17(16)14-24)20-21-22-23-25(20)18-10-4-3-5-11-18/h6-9,15,18-19H,3-5,10-14H2,1-2H3.
What are the key properties of 2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline?
2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 339.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 647670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).