N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide

C21H21N3O — CID 158403955

IUPACN-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide
SMILESO=C(NC[C@H]1CNC[C@@H]1c1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C21H21N3O/c25-21(19-8-4-7-16-11-22-10-9-18(16)19)24-13-17-12-23-14-20(17)15-5-2-1-3-6-15/h1-11,17,20,23H,12-14H2,(H,24,25)/t17-,20-/m1/s1
InChIKeyGYLFENXPGCEPNA-YLJYHZDGSA-N
MW331.42 g/mol
LogP2.97
Rot. Bonds4

About N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide

N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide (PubChem CID 158403955) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide
PubChem CID158403955
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC NameN-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide
SMILESO=C(NC[C@H]1CNC[C@@H]1c1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C21H21N3O/c25-21(19-8-4-7-16-11-22-10-9-18(16)19)24-13-17-12-23-14-20(17)15-5-2-1-3-6-15/h1-11,17,20,23H,12-14H2,(H,24,25)/t17-,20-/m1/s1
InChIKeyGYLFENXPGCEPNA-YLJYHZDGSA-N
XLogP2.97
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide
CID 156839400
isoquinolin-5-yl-(2-phenylcyclopropyl)methanone
CID 114970918
(3R,4S)-N-isoquinolin-5-yl-N-methyl-4-phenylpyrrolidine-3-carboxamide
CID 156839388
[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 158685216
[(3R,4S)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 166790453
[2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid
CID 123919878
3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid
CID 166790511
N-[(2-aminocyclohexyl)methyl]naphthalene-1-carboxamide
CID 64928625
2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid
CID 167824202
N-[[2-(bromomethyl)cyclopentyl]methyl]naphthalene-1-carboxamide
CID 114317019
(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide
CID 156839080
tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide?
The IUPAC name of N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide (CID 158403955) is N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide.
What is the SMILES notation for N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide?
The canonical SMILES for N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide is O=C(NC[C@H]1CNC[C@@H]1c1ccccc1)c1cccc2cnccc12.
What is the InChIKey of N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide?
The InChIKey is GYLFENXPGCEPNA-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H21N3O/c25-21(19-8-4-7-16-11-22-10-9-18(16)19)24-13-17-12-23-14-20(17)15-5-2-1-3-6-15/h1-11,17,20,23H,12-14H2,(H,24,25)/t17-,20-/m1/s1.
What are the key properties of N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide?
N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide is sourced from PubChem (CID 158403955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).