1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C31H31ClN4O5 — CID 130248015

IUPAC1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OC4CCOC4)c32)C1
InChIInChI=1S/C31H31ClN4O5/c1-3-28(37)35-14-5-6-21(18-35)36-31-24(16-33-17-27(31)41-23-13-15-39-19-23)30(34-36)20-9-11-22(12-10-20)40-26-8-4-7-25(38-2)29(26)32/h3-4,7-12,16-17,21,23H,1,5-6,13-15,18-19H2,2H3/t21-,23?/m1/s1
InChIKeyCGQNOKRLHHCLST-FKHAVUOCSA-N
MW575.07 g/mol
LogP6.07
Rot. Bonds8

About 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130248015) has the molecular formula C31H31ClN4O5 and a molecular weight of 575.07 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID130248015
Molecular FormulaC31H31ClN4O5
Molecular Weight575.07 g/mol
Exact Mass574.20
IUPAC Name1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OC4CCOC4)c32)C1
InChIInChI=1S/C31H31ClN4O5/c1-3-28(37)35-14-5-6-21(18-35)36-31-24(16-33-17-27(31)41-23-13-15-39-19-23)30(34-36)20-9-11-22(12-10-20)40-26-8-4-7-25(38-2)29(26)32/h3-4,7-12,16-17,21,23H,1,5-6,13-15,18-19H2,2H3/t21-,23?/m1/s1
InChIKeyCGQNOKRLHHCLST-FKHAVUOCSA-N
XLogP6.07
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130248015) is 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OC4CCOC4)c32)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CGQNOKRLHHCLST-FKHAVUOCSA-N. The full InChI is InChI=1S/C31H31ClN4O5/c1-3-28(37)35-14-5-6-21(18-35)36-31-24(16-33-17-27(31)41-23-13-15-39-19-23)30(34-36)20-9-11-22(12-10-20)40-26-8-4-7-25(38-2)29(26)32/h3-4,7-12,16-17,21,23H,1,5-6,13-15,18-19H2,2H3/t21-,23?/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 575.07 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130248015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).