2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C24H26Cl2N4O3 — CID 167395997

IUPAC2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1OC[C@@H]1CCCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C24H26Cl2N4O3/c25-18-8-7-16-19(29-11-9-27-14-29)12-21(28-23(16)22(18)26)30-10-3-4-15(30)13-33-20-6-2-1-5-17(20)24(31)32/h7-9,11-12,14-15,17,20H,1-6,10,13H2,(H,31,32)/t15-,17?,20?/m0/s1
InChIKeyLNRBUCYXTCEPHB-FVWXCPNNSA-N
MW489.40 g/mol
LogP5.36
Rot. Bonds6

About 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 167395997) has the molecular formula C24H26Cl2N4O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID167395997
Molecular FormulaC24H26Cl2N4O3
Molecular Weight489.40 g/mol
Exact Mass488.14
IUPAC Name2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1OC[C@@H]1CCCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C24H26Cl2N4O3/c25-18-8-7-16-19(29-11-9-27-14-29)12-21(28-23(16)22(18)26)30-10-3-4-15(30)13-33-20-6-2-1-5-17(20)24(31)32/h7-9,11-12,14-15,17,20H,1-6,10,13H2,(H,31,32)/t15-,17?,20?/m0/s1
InChIKeyLNRBUCYXTCEPHB-FVWXCPNNSA-N
XLogP5.36
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 167395997) is 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1OC[C@@H]1CCCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is LNRBUCYXTCEPHB-FVWXCPNNSA-N. The full InChI is InChI=1S/C24H26Cl2N4O3/c25-18-8-7-16-19(29-11-9-27-14-29)12-21(28-23(16)22(18)26)30-10-3-4-15(30)13-33-20-6-2-1-5-17(20)24(31)32/h7-9,11-12,14-15,17,20H,1-6,10,13H2,(H,31,32)/t15-,17?,20?/m0/s1.
What are the key properties of 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 489.40 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167395997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).