1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one

C18H21N5O — CID 45272633

IUPAC1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one
SMILESCn1cc(CNCCc2c[nH]c3ccc4c(c23)CCNC4=O)cn1
InChIInChI=1S/C18H21N5O/c1-23-11-12(9-22-23)8-19-6-4-13-10-21-16-3-2-15-14(17(13)16)5-7-20-18(15)24/h2-3,9-11,19,21H,4-8H2,1H3,(H,20,24)
InChIKeyOIODSGGCOMSLCE-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.52
Rot. Bonds5

About 1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one

1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one (PubChem CID 45272633) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one.

Molecular Properties

Compound Name1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one
PubChem CID45272633
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one
SMILESCn1cc(CNCCc2c[nH]c3ccc4c(c23)CCNC4=O)cn1
InChIInChI=1S/C18H21N5O/c1-23-11-12(9-22-23)8-19-6-4-13-10-21-16-3-2-15-14(17(13)16)5-7-20-18(15)24/h2-3,9-11,19,21H,4-8H2,1H3,(H,20,24)
InChIKeyOIODSGGCOMSLCE-UHFFFAOYSA-N
XLogP1.52
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one?
The IUPAC name of 1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one (CID 45272633) is 1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one.
What is the SMILES notation for 1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one?
The canonical SMILES for 1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one is Cn1cc(CNCCc2c[nH]c3ccc4c(c23)CCNC4=O)cn1.
What is the InChIKey of 1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one?
The InChIKey is OIODSGGCOMSLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-23-11-12(9-22-23)8-19-6-4-13-10-21-16-3-2-15-14(17(13)16)5-7-20-18(15)24/h2-3,9-11,19,21H,4-8H2,1H3,(H,20,24).
What are the key properties of 1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one?
1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one has a molecular weight of 323.40 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-3,7,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-6-one is sourced from PubChem (CID 45272633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).