2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide

C24H24N4O2 — CID 177167376

IUPAC2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide
SMILESCc1cc([C@H](C)Nc2ccccc2C(N)=O)c2cc([C@H]3CCOC3)c(C#N)nc2c1
InChIInChI=1S/C24H24N4O2/c1-14-9-18(15(2)27-21-6-4-3-5-17(21)24(26)29)20-11-19(16-7-8-30-13-16)23(12-25)28-22(20)10-14/h3-6,9-11,15-16,27H,7-8,13H2,1-2H3,(H2,26,29)/t15-,16-/m0/s1
InChIKeyWCWMEMYCNQZSAK-HOTGVXAUSA-N
MW400.48 g/mol
LogP4.19
Rot. Bonds5

About 2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide

2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide (PubChem CID 177167376) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide.

Molecular Properties

Compound Name2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide
PubChem CID177167376
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide
SMILESCc1cc([C@H](C)Nc2ccccc2C(N)=O)c2cc([C@H]3CCOC3)c(C#N)nc2c1
InChIInChI=1S/C24H24N4O2/c1-14-9-18(15(2)27-21-6-4-3-5-17(21)24(26)29)20-11-19(16-7-8-30-13-16)23(12-25)28-22(20)10-14/h3-6,9-11,15-16,27H,7-8,13H2,1-2H3,(H2,26,29)/t15-,16-/m0/s1
InChIKeyWCWMEMYCNQZSAK-HOTGVXAUSA-N
XLogP4.19
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 177167522
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-chloro-7-methyl-3-(oxan-4-yl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167676
2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521554
2-[[(1R)-1-[7-methyl-3-(oxan-4-yl)-2-(trifluoromethyl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167449
2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid
CID 177167349
2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167586
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-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid
CID 171520467
2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521720
2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521331
2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid
CID 177366706

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide?
The IUPAC name of 2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide (CID 177167376) is 2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide.
What is the SMILES notation for 2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide?
The canonical SMILES for 2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide is Cc1cc([C@H](C)Nc2ccccc2C(N)=O)c2cc([C@H]3CCOC3)c(C#N)nc2c1.
What is the InChIKey of 2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide?
The InChIKey is WCWMEMYCNQZSAK-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-14-9-18(15(2)27-21-6-4-3-5-17(21)24(26)29)20-11-19(16-7-8-30-13-16)23(12-25)28-22(20)10-14/h3-6,9-11,15-16,27H,7-8,13H2,1-2H3,(H2,26,29)/t15-,16-/m0/s1.
What are the key properties of 2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide?
2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide has a molecular weight of 400.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide is sourced from PubChem (CID 177167376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).