(2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid

C20H25N3O4 — CID 46233080

IUPAC(2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)N1CCCC1
InChIInChI=1S/C20H25N3O4/c24-18(22-11-5-8-16(22)19(25)26)17-12-14-6-1-2-7-15(14)13-23(17)20(27)21-9-3-4-10-21/h1-2,6-7,16-17H,3-5,8-13H2,(H,25,26)/t16-,17-/m0/s1
InChIKeyKSJISLMOYIFPEN-IRXDYDNUSA-N
MW371.44 g/mol
LogP1.70
Rot. Bonds2

About (2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 46233080) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID46233080
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)N1CCCC1
InChIInChI=1S/C20H25N3O4/c24-18(22-11-5-8-16(22)19(25)26)17-12-14-6-1-2-7-15(14)13-23(17)20(27)21-9-3-4-10-21/h1-2,6-7,16-17H,3-5,8-13H2,(H,25,26)/t16-,17-/m0/s1
InChIKeyKSJISLMOYIFPEN-IRXDYDNUSA-N
XLogP1.70
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 46233080) is (2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)N1CCCC1.
What is the InChIKey of (2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KSJISLMOYIFPEN-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-18(22-11-5-8-16(22)19(25)26)17-12-14-6-1-2-7-15(14)13-23(17)20(27)21-9-3-4-10-21/h1-2,6-7,16-17H,3-5,8-13H2,(H,25,26)/t16-,17-/m0/s1.
What are the key properties of (2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46233080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).