(3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide

C14H16N6O2 — CID 126430967

IUPAC(3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1N[C@@H](C(=O)NCCCc2nn[nH]n2)Cc2ccccc21
InChIInChI=1S/C14H16N6O2/c21-13-10-5-2-1-4-9(10)8-11(16-13)14(22)15-7-3-6-12-17-19-20-18-12/h1-2,4-5,11H,3,6-8H2,(H,15,22)(H,16,21)(H,17,18,19,20)/t11-/m1/s1
InChIKeyVCGHZGZUJFSGLP-LLVKDONJSA-N
MW300.32 g/mol
LogP-0.40
Rot. Bonds5

About (3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide

(3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 126430967) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is (3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID126430967
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name(3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESO=C1N[C@@H](C(=O)NCCCc2nn[nH]n2)Cc2ccccc21
InChIInChI=1S/C14H16N6O2/c21-13-10-5-2-1-4-9(10)8-11(16-13)14(22)15-7-3-6-12-17-19-20-18-12/h1-2,4-5,11H,3,6-8H2,(H,15,22)(H,16,21)(H,17,18,19,20)/t11-/m1/s1
InChIKeyVCGHZGZUJFSGLP-LLVKDONJSA-N
XLogP-0.40
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 126430967) is (3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide is O=C1N[C@@H](C(=O)NCCCc2nn[nH]n2)Cc2ccccc21.
What is the InChIKey of (3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is VCGHZGZUJFSGLP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N6O2/c21-13-10-5-2-1-4-9(10)8-11(16-13)14(22)15-7-3-6-12-17-19-20-18-12/h1-2,4-5,11H,3,6-8H2,(H,15,22)(H,16,21)(H,17,18,19,20)/t11-/m1/s1.
What are the key properties of (3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide?
(3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 300.32 g/mol, XLogP of -0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 126430967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).