2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone

C34H34N4O2 — CID 141106813

IUPAC2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1cccc(-c2ccc3cc(-c4nc5ccccc5n4C4CCCCC4)ccc3n2)c1)N1CCCC1
InChIInChI=1S/C34H34N4O2/c39-33(37-19-6-7-20-37)23-40-28-12-8-9-24(22-28)29-17-15-25-21-26(16-18-30(25)35-29)34-36-31-13-4-5-14-32(31)38(34)27-10-2-1-3-11-27/h4-5,8-9,12-18,21-22,27H,1-3,6-7,10-11,19-20,23H2
InChIKeyMPZLUNMFMIAJLO-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.42
Rot. Bonds6

About 2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 141106813) has the molecular formula C34H34N4O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID141106813
Molecular FormulaC34H34N4O2
Molecular Weight530.67 g/mol
Exact Mass530.27
IUPAC Name2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1cccc(-c2ccc3cc(-c4nc5ccccc5n4C4CCCCC4)ccc3n2)c1)N1CCCC1
InChIInChI=1S/C34H34N4O2/c39-33(37-19-6-7-20-37)23-40-28-12-8-9-24(22-28)29-17-15-25-21-26(16-18-30(25)35-29)34-36-31-13-4-5-14-32(31)38(34)27-10-2-1-3-11-27/h4-5,8-9,12-18,21-22,27H,1-3,6-7,10-11,19-20,23H2
InChIKeyMPZLUNMFMIAJLO-UHFFFAOYSA-N
XLogP7.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 141106813) is 2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1cccc(-c2ccc3cc(-c4nc5ccccc5n4C4CCCCC4)ccc3n2)c1)N1CCCC1.
What is the InChIKey of 2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is MPZLUNMFMIAJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2/c39-33(37-19-6-7-20-37)23-40-28-12-8-9-24(22-28)29-17-15-25-21-26(16-18-30(25)35-29)34-36-31-13-4-5-14-32(31)38(34)27-10-2-1-3-11-27/h4-5,8-9,12-18,21-22,27H,1-3,6-7,10-11,19-20,23H2.
What are the key properties of 2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 530.67 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(1-cyclohexylbenzimidazol-2-yl)quinolin-2-yl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 141106813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).