N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H25N3O — CID 170011286

IUPACN-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2cc(C)cc([C@@H]3CCCN3)c2C1
InChIInChI=1S/C17H25N3O/c1-3-18-17(21)20-8-6-13-9-12(2)10-14(15(13)11-20)16-5-4-7-19-16/h9-10,16,19H,3-8,11H2,1-2H3,(H,18,21)/t16-/m0/s1
InChIKeyYRIICZDXMXGYDX-INIZCTEOSA-N
MW287.41 g/mol
LogP2.51
Rot. Bonds2

About N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 170011286) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID170011286
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2cc(C)cc([C@@H]3CCCN3)c2C1
InChIInChI=1S/C17H25N3O/c1-3-18-17(21)20-8-6-13-9-12(2)10-14(15(13)11-20)16-5-4-7-19-16/h9-10,16,19H,3-8,11H2,1-2H3,(H,18,21)/t16-/m0/s1
InChIKeyYRIICZDXMXGYDX-INIZCTEOSA-N
XLogP2.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 170011286) is N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCNC(=O)N1CCc2cc(C)cc([C@@H]3CCCN3)c2C1.
What is the InChIKey of N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is YRIICZDXMXGYDX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O/c1-3-18-17(21)20-8-6-13-9-12(2)10-14(15(13)11-20)16-5-4-7-19-16/h9-10,16,19H,3-8,11H2,1-2H3,(H,18,21)/t16-/m0/s1.
What are the key properties of N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 287.41 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 170011286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).