(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide

C15H19N3O2 — CID 131918772

IUPAC(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide
SMILESNC(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H19N3O2/c16-15(20)18-8-3-6-13(18)14(19)17-9-7-11-4-1-2-5-12(11)10-17/h1-2,4-5,13H,3,6-10H2,(H2,16,20)/t13-/m0/s1
InChIKeyXRTFTIPBRCHDIW-ZDUSSCGKSA-N
MW273.34 g/mol
LogP1.11
Rot. Bonds1

About (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide

(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide (PubChem CID 131918772) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide
PubChem CID131918772
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide
SMILESNC(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H19N3O2/c16-15(20)18-8-3-6-13(18)14(19)17-9-7-11-4-1-2-5-12(11)10-17/h1-2,4-5,13H,3,6-10H2,(H2,16,20)/t13-/m0/s1
InChIKeyXRTFTIPBRCHDIW-ZDUSSCGKSA-N
XLogP1.11
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide (CID 131918772) is (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide is NC(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide?
The InChIKey is XRTFTIPBRCHDIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3O2/c16-15(20)18-8-3-6-13(18)14(19)17-9-7-11-4-1-2-5-12(11)10-17/h1-2,4-5,13H,3,6-10H2,(H2,16,20)/t13-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide?
(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide has a molecular weight of 273.34 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 131918772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).