1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone

C34H33ClN4O3 — CID 162677478

IUPAC1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
SMILESCOc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C34H33ClN4O3/c1-23(40)38-19-15-26(16-20-38)34(41,25-7-4-3-5-8-25)27-11-14-31-29(22-27)32(35)30(33(37-31)42-2)21-24-9-12-28(13-10-24)39-18-6-17-36-39/h3-14,17-18,22,26,41H,15-16,19-21H2,1-2H3/t34-/m1/s1
InChIKeyQBIGUDRHHJTXKG-UUWRZZSWSA-N
MW581.12 g/mol
LogP6.17
Rot. Bonds7

About 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone

1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone (PubChem CID 162677478) has the molecular formula C34H33ClN4O3 and a molecular weight of 581.12 g/mol. Its IUPAC name is 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
PubChem CID162677478
Molecular FormulaC34H33ClN4O3
Molecular Weight581.12 g/mol
Exact Mass580.22
IUPAC Name1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
SMILESCOc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C34H33ClN4O3/c1-23(40)38-19-15-26(16-20-38)34(41,25-7-4-3-5-8-25)27-11-14-31-29(22-27)32(35)30(33(37-31)42-2)21-24-9-12-28(13-10-24)39-18-6-17-36-39/h3-14,17-18,22,26,41H,15-16,19-21H2,1-2H3/t34-/m1/s1
InChIKeyQBIGUDRHHJTXKG-UUWRZZSWSA-N
XLogP6.17
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.12
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone (CID 162677478) is 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone is COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?
The InChIKey is QBIGUDRHHJTXKG-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H33ClN4O3/c1-23(40)38-19-15-26(16-20-38)34(41,25-7-4-3-5-8-25)27-11-14-31-29(22-27)32(35)30(33(37-31)42-2)21-24-9-12-28(13-10-24)39-18-6-17-36-39/h3-14,17-18,22,26,41H,15-16,19-21H2,1-2H3/t34-/m1/s1.
What are the key properties of 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?
1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone has a molecular weight of 581.12 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 162677478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).