8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one

C48H47ClF3N5O — CID 138572964

IUPAC8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCC(c3cccc4ccc(-c5cnc6c(C7CCNCC7)c(-c7nc(C(F)(F)F)c8ccccc8c7C7CCNCC7)cc(Cl)c6c5)cc34)CC2)CN1
InChIInChI=1S/C48H47ClF3N5O/c49-40-24-39(45-42(30-12-18-53-19-13-30)35-5-1-2-6-36(35)46(57-45)48(50,51)52)43(31-14-20-54-21-15-31)44-38(40)23-33(26-55-44)32-9-8-28-4-3-7-34(37(28)22-32)29-10-16-47(17-11-29)25-41(58)56-27-47/h1-9,22-24,26,29-31,53-54H,10-21,25,27H2,(H,56,58)
InChIKeyKYJDPRMVVWYAOO-UHFFFAOYSA-N
MW802.38 g/mol
LogP11.04
Rot. Bonds5

About 8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one

8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one (PubChem CID 138572964) has the molecular formula C48H47ClF3N5O and a molecular weight of 802.38 g/mol. Its IUPAC name is 8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one
PubChem CID138572964
Molecular FormulaC48H47ClF3N5O
Molecular Weight802.38 g/mol
Exact Mass801.34
IUPAC Name8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCC(c3cccc4ccc(-c5cnc6c(C7CCNCC7)c(-c7nc(C(F)(F)F)c8ccccc8c7C7CCNCC7)cc(Cl)c6c5)cc34)CC2)CN1
InChIInChI=1S/C48H47ClF3N5O/c49-40-24-39(45-42(30-12-18-53-19-13-30)35-5-1-2-6-36(35)46(57-45)48(50,51)52)43(31-14-20-54-21-15-31)44-38(40)23-33(26-55-44)32-9-8-28-4-3-7-34(37(28)22-32)29-10-16-47(17-11-29)25-41(58)56-27-47/h1-9,22-24,26,29-31,53-54H,10-21,25,27H2,(H,56,58)
InChIKeyKYJDPRMVVWYAOO-UHFFFAOYSA-N
XLogP11.04
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.38
LogP ≤ 511.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one?
The IUPAC name of 8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one (CID 138572964) is 8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one is O=C1CC2(CCC(c3cccc4ccc(-c5cnc6c(C7CCNCC7)c(-c7nc(C(F)(F)F)c8ccccc8c7C7CCNCC7)cc(Cl)c6c5)cc34)CC2)CN1.
What is the InChIKey of 8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one?
The InChIKey is KYJDPRMVVWYAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47ClF3N5O/c49-40-24-39(45-42(30-12-18-53-19-13-30)35-5-1-2-6-36(35)46(57-45)48(50,51)52)43(31-14-20-54-21-15-31)44-38(40)23-33(26-55-44)32-9-8-28-4-3-7-34(37(28)22-32)29-10-16-47(17-11-29)25-41(58)56-27-47/h1-9,22-24,26,29-31,53-54H,10-21,25,27H2,(H,56,58).
What are the key properties of 8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one?
8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one has a molecular weight of 802.38 g/mol, XLogP of 11.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-[5-chloro-8-piperidin-4-yl-7-[4-piperidin-4-yl-1-(trifluoromethyl)isoquinolin-3-yl]quinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 138572964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).