5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid

C36H39N5O4 — CID 69452896

IUPAC5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid
SMILESC[C@H](NC(=O)c1c(CN2CCN(C(=O)c3cncc(C(=O)O)c3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C36H39N5O4/c1-24(25-10-4-2-5-11-25)38-34(42)32-29-14-8-9-15-31(29)39-33(26-12-6-3-7-13-26)30(32)23-40-16-18-41(19-17-40)35(43)27-20-28(36(44)45)22-37-21-27/h3,6-9,12-15,20-22,24-25H,2,4-5,10-11,16-19,23H2,1H3,(H,38,42)(H,44,45)/t24-/m0/s1
InChIKeyRKGBSFVUIFHBIR-DEOSSOPVSA-N
MW605.74 g/mol
LogP5.65
Rot. Bonds8

About 5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid

5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid (PubChem CID 69452896) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is 5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid
PubChem CID69452896
Molecular FormulaC36H39N5O4
Molecular Weight605.74 g/mol
Exact Mass605.30
IUPAC Name5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid
SMILESC[C@H](NC(=O)c1c(CN2CCN(C(=O)c3cncc(C(=O)O)c3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C36H39N5O4/c1-24(25-10-4-2-5-11-25)38-34(42)32-29-14-8-9-15-31(29)39-33(26-12-6-3-7-13-26)30(32)23-40-16-18-41(19-17-40)35(43)27-20-28(36(44)45)22-37-21-27/h3,6-9,12-15,20-22,24-25H,2,4-5,10-11,16-19,23H2,1H3,(H,38,42)(H,44,45)/t24-/m0/s1
InChIKeyRKGBSFVUIFHBIR-DEOSSOPVSA-N
XLogP5.65
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

Pf-05105679
CID 60195662
4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
(S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-quinolin-3-yl-propionic acid
CID 9825804
(R)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-quinolin-3-yl-propionic acid
CID 10719036
A 65186
CID 3081191
3-[[[(1R)-1-(4-fluorophenyl)propyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288164
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-3-ylmethanone
CID 54584190
8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid
CID 66763911
7-(3-{[(3-Isopropylphenyl)amino]carbonyl}phenyl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carboxylic acid
CID 71736502
4-[[2-[4-(Aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
CID 129012574
4-[4-[3-(4-Ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid
CID 122193527
US9738655, Example 321
CID 117601369

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid (CID 69452896) is 5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid is C[C@H](NC(=O)c1c(CN2CCN(C(=O)c3cncc(C(=O)O)c3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of 5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid?
The InChIKey is RKGBSFVUIFHBIR-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H39N5O4/c1-24(25-10-4-2-5-11-25)38-34(42)32-29-14-8-9-15-31(29)39-33(26-12-6-3-7-13-26)30(32)23-40-16-18-41(19-17-40)35(43)27-20-28(36(44)45)22-37-21-27/h3,6-9,12-15,20-22,24-25H,2,4-5,10-11,16-19,23H2,1H3,(H,38,42)(H,44,45)/t24-/m0/s1.
What are the key properties of 5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid?
5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid has a molecular weight of 605.74 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 69452896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).