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

C35H38N6O4 — CID 10121603

IUPAC3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1c(CN2CCN(C(=O)c3nccnc3C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C35H38N6O4/c1-23(24-10-4-2-5-11-24)38-33(42)29-26-14-8-9-15-28(26)39-30(25-12-6-3-7-13-25)27(29)22-40-18-20-41(21-19-40)34(43)31-32(35(44)45)37-17-16-36-31/h3,6-9,12-17,23-24H,2,4-5,10-11,18-22H2,1H3,(H,38,42)(H,44,45)/t23-/m0/s1
InChIKeyLKAZSELKVNMZSJ-QHCPKHFHSA-N
MW606.73 g/mol
LogP5.05
Rot. Bonds8

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

3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid (PubChem CID 10121603) has the molecular formula C35H38N6O4 and a molecular weight of 606.73 g/mol. Its IUPAC name is 3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid
PubChem CID10121603
Molecular FormulaC35H38N6O4
Molecular Weight606.73 g/mol
Exact Mass606.30
IUPAC Name3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1c(CN2CCN(C(=O)c3nccnc3C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C35H38N6O4/c1-23(24-10-4-2-5-11-24)38-33(42)29-26-14-8-9-15-28(26)39-30(25-12-6-3-7-13-25)27(29)22-40-18-20-41(21-19-40)34(43)31-32(35(44)45)37-17-16-36-31/h3,6-9,12-17,23-24H,2,4-5,10-11,18-22H2,1H3,(H,38,42)(H,44,45)/t23-/m0/s1
InChIKeyLKAZSELKVNMZSJ-QHCPKHFHSA-N
XLogP5.05
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid (CID 10121603) is 3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid is C[C@H](NC(=O)c1c(CN2CCN(C(=O)c3nccnc3C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of 3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid?
The InChIKey is LKAZSELKVNMZSJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H38N6O4/c1-23(24-10-4-2-5-11-24)38-33(42)29-26-14-8-9-15-28(26)39-30(25-12-6-3-7-13-25)27(29)22-40-18-20-41(21-19-40)34(43)31-32(35(44)45)37-17-16-36-31/h3,6-9,12-17,23-24H,2,4-5,10-11,18-22H2,1H3,(H,38,42)(H,44,45)/t23-/m0/s1.
What are the key properties of 3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid?
3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid has a molecular weight of 606.73 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-phenylquinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 10121603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).