4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid

C23H29N3O4 — CID 66745933

IUPAC4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OC[C@@H]3CCCN3C(=O)C3CCCCC3)c2c(N)c1C(=O)O
InChIInChI=1S/C23H29N3O4/c1-14-19(23(28)29)21(24)20-17(25-14)10-5-11-18(20)30-13-16-9-6-12-26(16)22(27)15-7-3-2-4-8-15/h5,10-11,15-16H,2-4,6-9,12-13H2,1H3,(H2,24,25)(H,28,29)/t16-/m0/s1
InChIKeyMRSDDQWPIXSEAP-INIZCTEOSA-N
MW411.50 g/mol
LogP3.77
Rot. Bonds5

About 4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid

4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 66745933) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid
PubChem CID66745933
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OC[C@@H]3CCCN3C(=O)C3CCCCC3)c2c(N)c1C(=O)O
InChIInChI=1S/C23H29N3O4/c1-14-19(23(28)29)21(24)20-17(25-14)10-5-11-18(20)30-13-16-9-6-12-26(16)22(27)15-7-3-2-4-8-15/h5,10-11,15-16H,2-4,6-9,12-13H2,1H3,(H2,24,25)(H,28,29)/t16-/m0/s1
InChIKeyMRSDDQWPIXSEAP-INIZCTEOSA-N
XLogP3.77
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid (CID 66745933) is 4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid is Cc1nc2cccc(OC[C@@H]3CCCN3C(=O)C3CCCCC3)c2c(N)c1C(=O)O.
What is the InChIKey of 4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid?
The InChIKey is MRSDDQWPIXSEAP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-14-19(23(28)29)21(24)20-17(25-14)10-5-11-18(20)30-13-16-9-6-12-26(16)22(27)15-7-3-2-4-8-15/h5,10-11,15-16H,2-4,6-9,12-13H2,1H3,(H2,24,25)(H,28,29)/t16-/m0/s1.
What are the key properties of 4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 66745933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).