(3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid

C16H16N4O4 — CID 118980630

IUPAC(3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESNC(=O)c1ccc2cnc(NC(=O)[C@H]3CCN(C(=O)O)C3)cc2c1
InChIInChI=1S/C16H16N4O4/c17-14(21)9-1-2-10-7-18-13(6-12(10)5-9)19-15(22)11-3-4-20(8-11)16(23)24/h1-2,5-7,11H,3-4,8H2,(H2,17,21)(H,23,24)(H,18,19,22)/t11-/m0/s1
InChIKeyDJKOOLLCJGFNAX-NSHDSACASA-N
MW328.33 g/mol
LogP1.27
Rot. Bonds3

About (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid

(3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 118980630) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID118980630
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name(3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESNC(=O)c1ccc2cnc(NC(=O)[C@H]3CCN(C(=O)O)C3)cc2c1
InChIInChI=1S/C16H16N4O4/c17-14(21)9-1-2-10-7-18-13(6-12(10)5-9)19-15(22)11-3-4-20(8-11)16(23)24/h1-2,5-7,11H,3-4,8H2,(H2,17,21)(H,23,24)(H,18,19,22)/t11-/m0/s1
InChIKeyDJKOOLLCJGFNAX-NSHDSACASA-N
XLogP1.27
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide
CID 118980660
3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid
CID 146233117
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166702389
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-[(1-methylcyclobutyl)methyl]piperidine-4-carboxamide
CID 166955132
4-[[6-(4-carbamoyl-2-pyridinyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid
CID 137352642
1-acetyl-N-[6-(azet-3-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 143569882
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-[(3-methyloxetan-3-yl)methyl]piperidine-4-carboxamide
CID 166702478
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
CID 166702429
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide
CID 166702207
3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 126697825
N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702363
(3R)-3-(hydrazinecarbonyl)pyrrolidine-1-carboxylic acid
CID 146597457

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 118980630) is (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid is NC(=O)c1ccc2cnc(NC(=O)[C@H]3CCN(C(=O)O)C3)cc2c1.
What is the InChIKey of (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is DJKOOLLCJGFNAX-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N4O4/c17-14(21)9-1-2-10-7-18-13(6-12(10)5-9)19-15(22)11-3-4-20(8-11)16(23)24/h1-2,5-7,11H,3-4,8H2,(H2,17,21)(H,23,24)(H,18,19,22)/t11-/m0/s1.
What are the key properties of (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 328.33 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118980630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).