(1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid

C19H21N3O3 — CID 166307488

IUPAC(1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1nc2ncccc2cc1CCC(=O)N[C@@H]1C[C@H](C(=O)O)[C@H]2C[C@H]21
InChIInChI=1S/C19H21N3O3/c1-10-11(7-12-3-2-6-20-18(12)21-10)4-5-17(23)22-16-9-15(19(24)25)13-8-14(13)16/h2-3,6-7,13-16H,4-5,8-9H2,1H3,(H,22,23)(H,24,25)/t13-,14+,15-,16+/m0/s1
InChIKeyZCKILMOYIARJCM-XUWVNRHRSA-N
MW339.40 g/mol
LogP2.10
Rot. Bonds5

About (1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid

(1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 166307488) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID166307488
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1nc2ncccc2cc1CCC(=O)N[C@@H]1C[C@H](C(=O)O)[C@H]2C[C@H]21
InChIInChI=1S/C19H21N3O3/c1-10-11(7-12-3-2-6-20-18(12)21-10)4-5-17(23)22-16-9-15(19(24)25)13-8-14(13)16/h2-3,6-7,13-16H,4-5,8-9H2,1H3,(H,22,23)(H,24,25)/t13-,14+,15-,16+/m0/s1
InChIKeyZCKILMOYIARJCM-XUWVNRHRSA-N
XLogP2.10
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(2-methyl-1,8-naphthyridin-3-yl)-N-piperidin-4-ylsulfonylpropanamide
CID 167986336
(1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid
CID 154868403
3-(2-methyl-1,8-naphthyridin-3-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylmethyl)propanamide
CID 166305429
(1R,2R,4S,5S)-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid
CID 154867349
2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812084
(3S,4S)-4-(3-quinolin-7-ylpropanoylamino)oxane-3-carboxylic acid
CID 166296002
1-[2-(2-methyl-1,8-naphthyridin-3-yl)ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 139422177
2-[(2-quinolin-8-ylacetyl)amino]cyclooctane-1-carboxylic acid
CID 120533028
1-[(2-methyl-1,8-naphthyridin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 134512877
N-(2-hydroxyphenyl)-2-methyl-1,8-naphthyridine-3-carboxamide
CID 11380444
1-(2-methyl-1,8-naphthyridin-3-yl)-3-(4-methylphenyl)urea
CID 46947659
butyl N-(2-methyl-1,8-naphthyridin-3-yl)carbamate
CID 11311488

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid (CID 166307488) is (1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid is Cc1nc2ncccc2cc1CCC(=O)N[C@@H]1C[C@H](C(=O)O)[C@H]2C[C@H]21.
What is the InChIKey of (1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is ZCKILMOYIARJCM-XUWVNRHRSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-10-11(7-12-3-2-6-20-18(12)21-10)4-5-17(23)22-16-9-15(19(24)25)13-8-14(13)16/h2-3,6-7,13-16H,4-5,8-9H2,1H3,(H,22,23)(H,24,25)/t13-,14+,15-,16+/m0/s1.
What are the key properties of (1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid?
(1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-4-[3-(2-methyl-1,8-naphthyridin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 166307488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).