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[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate

C20H29N3O4 — CID 142428363

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate
SMILESCC(=O)N1CCCN(C(=O)OCC(O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H29N3O4/c1-16(24)22-8-4-9-23(12-11-22)20(26)27-15-19(25)14-21-10-7-17-5-2-3-6-18(17)13-21/h2-3,5-6,19,25H,4,7-15H2,1H3
InChIKeyPUYNETUBTBIPLW-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.10
Rot. Bonds4

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate

[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate (PubChem CID 142428363) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate
PubChem CID142428363
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate
SMILESCC(=O)N1CCCN(C(=O)OCC(O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H29N3O4/c1-16(24)22-8-4-9-23(12-11-22)20(26)27-15-19(25)14-21-10-7-17-5-2-3-6-18(17)13-21/h2-3,5-6,19,25H,4,7-15H2,1H3
InChIKeyPUYNETUBTBIPLW-UHFFFAOYSA-N
XLogP1.10
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate (CID 142428363) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate is CC(=O)N1CCCN(C(=O)OCC(O)CN2CCc3ccccc3C2)CC1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate?
The InChIKey is PUYNETUBTBIPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-16(24)22-8-4-9-23(12-11-22)20(26)27-15-19(25)14-21-10-7-17-5-2-3-6-18(17)13-21/h2-3,5-6,19,25H,4,7-15H2,1H3.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 142428363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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