3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C24H27N3O4 — CID 177167505

IUPAC3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@H](C)Nc2cccnc2C(=O)O)c2cc(OC3CCOCC3)c(C)nc2c1
InChIInChI=1S/C24H27N3O4/c1-14-11-18(15(2)26-20-5-4-8-25-23(20)24(28)29)19-13-22(16(3)27-21(19)12-14)31-17-6-9-30-10-7-17/h4-5,8,11-13,15,17,26H,6-7,9-10H2,1-3H3,(H,28,29)/t15-/m0/s1
InChIKeyUAJASIVVCUTDSG-HNNXBMFYSA-N
MW421.50 g/mol
LogP4.68
Rot. Bonds6

About 3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 177167505) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID177167505
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@H](C)Nc2cccnc2C(=O)O)c2cc(OC3CCOCC3)c(C)nc2c1
InChIInChI=1S/C24H27N3O4/c1-14-11-18(15(2)26-20-5-4-8-25-23(20)24(28)29)19-13-22(16(3)27-21(19)12-14)31-17-6-9-30-10-7-17/h4-5,8,11-13,15,17,26H,6-7,9-10H2,1-3H3,(H,28,29)/t15-/m0/s1
InChIKeyUAJASIVVCUTDSG-HNNXBMFYSA-N
XLogP4.68
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167586
3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 177167522
2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
CID 177167400
2-[[(1S)-1-[2-chloro-7-methyl-3-(oxan-4-yl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167676
2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid
CID 177167349
2-[[(1R)-1-[7-methyl-3-(oxan-4-yl)-2-(trifluoromethyl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167449
2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167659
2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide
CID 177167376
3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide
CID 169268816
6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 172522048
2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521554
2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid
CID 177167473

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 177167505) is 3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@H](C)Nc2cccnc2C(=O)O)c2cc(OC3CCOCC3)c(C)nc2c1.
What is the InChIKey of 3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is UAJASIVVCUTDSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-14-11-18(15(2)26-20-5-4-8-25-23(20)24(28)29)19-13-22(16(3)27-21(19)12-14)31-17-6-9-30-10-7-17/h4-5,8,11-13,15,17,26H,6-7,9-10H2,1-3H3,(H,28,29)/t15-/m0/s1.
What are the key properties of 3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 421.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 177167505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).