(2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile

C18H23N3O2 — CID 59996155

IUPAC(2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
SMILESCCCOc1ccc2c(c1)CN[C@H](C(=O)N1CCC[C@H]1C#N)C2
InChIInChI=1S/C18H23N3O2/c1-2-8-23-16-6-5-13-10-17(20-12-14(13)9-16)18(22)21-7-3-4-15(21)11-19/h5-6,9,15,17,20H,2-4,7-8,10,12H2,1H3/t15-,17-/m0/s1
InChIKeyDDBAYXXVQKXSAR-RDJZCZTQSA-N
MW313.40 g/mol
LogP2.00
Rot. Bonds4

About (2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 59996155) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID59996155
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
SMILESCCCOc1ccc2c(c1)CN[C@H](C(=O)N1CCC[C@H]1C#N)C2
InChIInChI=1S/C18H23N3O2/c1-2-8-23-16-6-5-13-10-17(20-12-14(13)9-16)18(22)21-7-3-4-15(21)11-19/h5-6,9,15,17,20H,2-4,7-8,10,12H2,1H3/t15-,17-/m0/s1
InChIKeyDDBAYXXVQKXSAR-RDJZCZTQSA-N
XLogP2.00
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile (CID 59996155) is (2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile is CCCOc1ccc2c(c1)CN[C@H](C(=O)N1CCC[C@H]1C#N)C2.
What is the InChIKey of (2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is DDBAYXXVQKXSAR-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-8-23-16-6-5-13-10-17(20-12-14(13)9-16)18(22)21-7-3-4-15(21)11-19/h5-6,9,15,17,20H,2-4,7-8,10,12H2,1H3/t15-,17-/m0/s1.
What are the key properties of (2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 313.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 59996155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).