(2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile

C21H28N4O4 — CID 11689866

IUPAC(2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCNCC(=O)N1CCC[C@H]1C#N)CC2
InChIInChI=1S/C21H28N4O4/c1-28-18-10-15-6-9-24(14-16(15)11-19(18)29-2)20(26)5-7-23-13-21(27)25-8-3-4-17(25)12-22/h10-11,17,23H,3-9,13-14H2,1-2H3/t17-/m0/s1
InChIKeyXDQQWXJAAYYRMM-KRWDZBQOSA-N
MW400.48 g/mol
LogP1.08
Rot. Bonds7

About (2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11689866) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11689866
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCNCC(=O)N1CCC[C@H]1C#N)CC2
InChIInChI=1S/C21H28N4O4/c1-28-18-10-15-6-9-24(14-16(15)11-19(18)29-2)20(26)5-7-23-13-21(27)25-8-3-4-17(25)12-22/h10-11,17,23H,3-9,13-14H2,1-2H3/t17-/m0/s1
InChIKeyXDQQWXJAAYYRMM-KRWDZBQOSA-N
XLogP1.08
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11689866) is (2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile is COc1cc2c(cc1OC)CN(C(=O)CCNCC(=O)N1CCC[C@H]1C#N)CC2.
What is the InChIKey of (2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is XDQQWXJAAYYRMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-28-18-10-15-6-9-24(14-16(15)11-19(18)29-2)20(26)5-7-23-13-21(27)25-8-3-4-17(25)12-22/h10-11,17,23H,3-9,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 400.48 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11689866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).