1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone

C28H35ClN4O4 — CID 138805708

IUPAC1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCOc1nc2ccc([C@](O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1CC1CCOCC1
InChIInChI=1S/C28H35ClN4O4/c1-18(34)33-10-6-20(7-11-33)28(35,25-16-30-17-32(25)2)21-4-5-24-22(15-21)26(29)23(27(31-24)36-3)14-19-8-12-37-13-9-19/h4-5,15-17,19-20,35H,6-14H2,1-3H3/t28-/m0/s1
InChIKeyISCFYYWYFSKXCV-NDEPHWFRSA-N
MW527.07 g/mol
LogP4.09
Rot. Bonds6

About 1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone

1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 138805708) has the molecular formula C28H35ClN4O4 and a molecular weight of 527.07 g/mol. Its IUPAC name is 1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
PubChem CID138805708
Molecular FormulaC28H35ClN4O4
Molecular Weight527.07 g/mol
Exact Mass526.23
IUPAC Name1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCOc1nc2ccc([C@](O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1CC1CCOCC1
InChIInChI=1S/C28H35ClN4O4/c1-18(34)33-10-6-20(7-11-33)28(35,25-16-30-17-32(25)2)21-4-5-24-22(15-21)26(29)23(27(31-24)36-3)14-19-8-12-37-13-9-19/h4-5,15-17,19-20,35H,6-14H2,1-3H3/t28-/m0/s1
InChIKeyISCFYYWYFSKXCV-NDEPHWFRSA-N
XLogP4.09
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.07
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (CID 138805708) is 1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is COc1nc2ccc([C@](O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1CC1CCOCC1.
What is the InChIKey of 1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is ISCFYYWYFSKXCV-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c1-18(34)33-10-6-20(7-11-33)28(35,25-16-30-17-32(25)2)21-4-5-24-22(15-21)26(29)23(27(31-24)36-3)14-19-8-12-37-13-9-19/h4-5,15-17,19-20,35H,6-14H2,1-3H3/t28-/m0/s1.
What are the key properties of 1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 527.07 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(S)-[4-chloro-2-methoxy-3-(oxan-4-ylmethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 138805708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).