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

C33H38ClN5O3 — CID 138805787

IUPAC1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
SMILESCOc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1CN1CCC(n2cccn2)CC1
InChIInChI=1S/C33H38ClN5O3/c1-23(40)38-19-11-25(12-20-38)33(41,24-7-4-3-5-8-24)26-9-10-30-28(21-26)31(34)29(32(36-30)42-2)22-37-17-13-27(14-18-37)39-16-6-15-35-39/h3-10,15-16,21,25,27,41H,11-14,17-20,22H2,1-2H3/t33-/m1/s1
InChIKeyISKBOQXKDVKMBB-MGBGTMOVSA-N
MW588.15 g/mol
LogP5.42
Rot. Bonds7

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

1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone (PubChem CID 138805787) has the molecular formula C33H38ClN5O3 and a molecular weight of 588.15 g/mol. Its IUPAC name is 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
PubChem CID138805787
Molecular FormulaC33H38ClN5O3
Molecular Weight588.15 g/mol
Exact Mass587.27
IUPAC Name1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
SMILESCOc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1CN1CCC(n2cccn2)CC1
InChIInChI=1S/C33H38ClN5O3/c1-23(40)38-19-11-25(12-20-38)33(41,24-7-4-3-5-8-24)26-9-10-30-28(21-26)31(34)29(32(36-30)42-2)22-37-17-13-27(14-18-37)39-16-6-15-35-39/h3-10,15-16,21,25,27,41H,11-14,17-20,22H2,1-2H3/t33-/m1/s1
InChIKeyISKBOQXKDVKMBB-MGBGTMOVSA-N
XLogP5.42
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.15
LogP ≤ 55.42
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-[(4-pyrazol-1-ylpiperidin-1-yl)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-ylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone (CID 138805787) is 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)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-ylpiperidin-1-yl)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-ylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone is COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1CN1CCC(n2cccn2)CC1.
What is the InChIKey of 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?
The InChIKey is ISKBOQXKDVKMBB-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H38ClN5O3/c1-23(40)38-19-11-25(12-20-38)33(41,24-7-4-3-5-8-24)26-9-10-30-28(21-26)31(34)29(32(36-30)42-2)22-37-17-13-27(14-18-37)39-16-6-15-35-39/h3-10,15-16,21,25,27,41H,11-14,17-20,22H2,1-2H3/t33-/m1/s1.
What are the key properties of 1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?
1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone has a molecular weight of 588.15 g/mol, XLogP of 5.42, 7 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-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 138805787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).