(1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline

C17H25N5 — CID 99784617

IUPAC(1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline
SMILESCC[C@H]1c2ccccc2CCN1Cc1nnnn1C(C)(C)C
InChIInChI=1S/C17H25N5/c1-5-15-14-9-7-6-8-13(14)10-11-21(15)12-16-18-19-20-22(16)17(2,3)4/h6-9,15H,5,10-12H2,1-4H3/t15-/m0/s1
InChIKeyNHSDPBDFSBHTCL-HNNXBMFYSA-N
MW299.42 g/mol
LogP2.94
Rot. Bonds3

About (1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline

(1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 99784617) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is (1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline
PubChem CID99784617
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name(1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline
SMILESCC[C@H]1c2ccccc2CCN1Cc1nnnn1C(C)(C)C
InChIInChI=1S/C17H25N5/c1-5-15-14-9-7-6-8-13(14)10-11-21(15)12-16-18-19-20-22(16)17(2,3)4/h6-9,15H,5,10-12H2,1-4H3/t15-/m0/s1
InChIKeyNHSDPBDFSBHTCL-HNNXBMFYSA-N
XLogP2.94
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline (CID 99784617) is (1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline is CC[C@H]1c2ccccc2CCN1Cc1nnnn1C(C)(C)C.
What is the InChIKey of (1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is NHSDPBDFSBHTCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N5/c1-5-15-14-9-7-6-8-13(14)10-11-21(15)12-16-18-19-20-22(16)17(2,3)4/h6-9,15H,5,10-12H2,1-4H3/t15-/m0/s1.
What are the key properties of (1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline?
(1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 299.42 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(1-tert-butyltetrazol-5-yl)methyl]-1-ethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 99784617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).