N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide

C17H22N2O — CID 141104106

IUPACN-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide
SMILESCCC(C)NC(=O)C1CCN2CC=c3ccccc3=C12
InChIInChI=1S/C17H22N2O/c1-3-12(2)18-17(20)15-9-11-19-10-8-13-6-4-5-7-14(13)16(15)19/h4-8,12,15H,3,9-11H2,1-2H3,(H,18,20)
InChIKeyHVQQETOWZSFMQC-UHFFFAOYSA-N
MW270.38 g/mol
LogP0.83
Rot. Bonds3

About N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide

N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide (PubChem CID 141104106) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide
PubChem CID141104106
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC NameN-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide
SMILESCCC(C)NC(=O)C1CCN2CC=c3ccccc3=C12
InChIInChI=1S/C17H22N2O/c1-3-12(2)18-17(20)15-9-11-19-10-8-13-6-4-5-7-14(13)16(15)19/h4-8,12,15H,3,9-11H2,1-2H3,(H,18,20)
InChIKeyHVQQETOWZSFMQC-UHFFFAOYSA-N
XLogP0.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide?
The IUPAC name of N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide (CID 141104106) is N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide?
The canonical SMILES for N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide is CCC(C)NC(=O)C1CCN2CC=c3ccccc3=C12.
What is the InChIKey of N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide?
The InChIKey is HVQQETOWZSFMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-3-12(2)18-17(20)15-9-11-19-10-8-13-6-4-5-7-14(13)16(15)19/h4-8,12,15H,3,9-11H2,1-2H3,(H,18,20).
What are the key properties of N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide?
N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide has a molecular weight of 270.38 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-1-carboxamide is sourced from PubChem (CID 141104106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).