1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one

C33H32ClFN6O2 — CID 156892245

IUPAC1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2ncc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc4c32)CC1
InChIInChI=1S/C33H32ClFN6O2/c1-4-28(43)39-11-9-20(10-12-39)41-32-25-15-27(34)29(24-14-22(42)13-19-7-5-6-8-23(19)24)30(35)31(25)37-33(26(32)16-36-41)40-17-21(18-40)38(2)3/h4-8,13-16,20-21,42H,1,9-12,17-18H2,2-3H3
InChIKeyIKFFPCXYDOSOSP-UHFFFAOYSA-N
MW599.11 g/mol
LogP6.00
Rot. Bonds5

About 1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 156892245) has the molecular formula C33H32ClFN6O2 and a molecular weight of 599.11 g/mol. Its IUPAC name is 1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID156892245
Molecular FormulaC33H32ClFN6O2
Molecular Weight599.11 g/mol
Exact Mass598.23
IUPAC Name1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2ncc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc4c32)CC1
InChIInChI=1S/C33H32ClFN6O2/c1-4-28(43)39-11-9-20(10-12-39)41-32-25-15-27(34)29(24-14-22(42)13-19-7-5-6-8-23(19)24)30(35)31(25)37-33(26(32)16-36-41)40-17-21(18-40)38(2)3/h4-8,13-16,20-21,42H,1,9-12,17-18H2,2-3H3
InChIKeyIKFFPCXYDOSOSP-UHFFFAOYSA-N
XLogP6.00
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.11
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 156892245) is 1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2ncc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc4c32)CC1.
What is the InChIKey of 1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is IKFFPCXYDOSOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN6O2/c1-4-28(43)39-11-9-20(10-12-39)41-32-25-15-27(34)29(24-14-22(42)13-19-7-5-6-8-23(19)24)30(35)31(25)37-33(26(32)16-36-41)40-17-21(18-40)38(2)3/h4-8,13-16,20-21,42H,1,9-12,17-18H2,2-3H3.
What are the key properties of 1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 599.11 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156892245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).