(2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide

C19H23N5O4 — CID 136580486

IUPAC(2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide
SMILESO=C(NCCn1ccnc1)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23N5O4/c25-18(21-6-9-23-8-5-20-13-23)15-2-1-7-24(15)19(26)22-14-3-4-16-17(12-14)28-11-10-27-16/h3-5,8,12-13,15H,1-2,6-7,9-11H2,(H,21,25)(H,22,26)/t15-/m0/s1
InChIKeyQKJPJZWHKQSQIJ-HNNXBMFYSA-N
MW385.42 g/mol
LogP1.47
Rot. Bonds5

About (2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide

(2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 136580486) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide
PubChem CID136580486
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name(2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide
SMILESO=C(NCCn1ccnc1)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23N5O4/c25-18(21-6-9-23-8-5-20-13-23)15-2-1-7-24(15)19(26)22-14-3-4-16-17(12-14)28-11-10-27-16/h3-5,8,12-13,15H,1-2,6-7,9-11H2,(H,21,25)(H,22,26)/t15-/m0/s1
InChIKeyQKJPJZWHKQSQIJ-HNNXBMFYSA-N
XLogP1.47
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide (CID 136580486) is (2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide is O=C(NCCn1ccnc1)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is QKJPJZWHKQSQIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N5O4/c25-18(21-6-9-23-8-5-20-13-23)15-2-1-7-24(15)19(26)22-14-3-4-16-17(12-14)28-11-10-27-16/h3-5,8,12-13,15H,1-2,6-7,9-11H2,(H,21,25)(H,22,26)/t15-/m0/s1.
What are the key properties of (2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 385.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-imidazol-1-ylethyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 136580486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).