2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide

C22H25FN8O2 — CID 135388386

IUPAC2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
SMILESCCNC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnnn4C(C)C)n3)cc2C1
InChIInChI=1S/C22H25FN8O2/c1-4-24-22(33)30-9-8-14-11-17(23)16(10-15(14)12-30)21(32)26-19-7-5-6-18(25-19)20-27-28-29-31(20)13(2)3/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,24,33)(H,25,26,32)
InChIKeyWQVVXPJBJGUHLW-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.80
Rot. Bonds5

About 2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide

2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide (PubChem CID 135388386) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide.

Molecular Properties

Compound Name2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
PubChem CID135388386
Molecular FormulaC22H25FN8O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
SMILESCCNC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnnn4C(C)C)n3)cc2C1
InChIInChI=1S/C22H25FN8O2/c1-4-24-22(33)30-9-8-14-11-17(23)16(10-15(14)12-30)21(32)26-19-7-5-6-18(25-19)20-27-28-29-31(20)13(2)3/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,24,33)(H,25,26,32)
InChIKeyWQVVXPJBJGUHLW-UHFFFAOYSA-N
XLogP2.80
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide?
The IUPAC name of 2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide (CID 135388386) is 2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide.
What is the SMILES notation for 2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide?
The canonical SMILES for 2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide is CCNC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnnn4C(C)C)n3)cc2C1.
What is the InChIKey of 2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide?
The InChIKey is WQVVXPJBJGUHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-4-24-22(33)30-9-8-14-11-17(23)16(10-15(14)12-30)21(32)26-19-7-5-6-18(25-19)20-27-28-29-31(20)13(2)3/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,24,33)(H,25,26,32).
What are the key properties of 2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide?
2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-6-fluoro-7-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide is sourced from PubChem (CID 135388386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).