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

C48H47ClF3N5O — CID 138572962

IUPAC8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCC(c1cccc3ccc(-c4cc5c(Cl)ccc(C6CCNCC6C6CNCCC6c6ncc(C(F)(F)F)c7ccccc67)c5cn4)cc13)CC2
InChIInChI=1S/C48H47ClF3N5O/c49-43-11-10-32(33-14-19-53-24-39(33)40-25-54-20-15-36(40)45-35-6-2-1-5-34(35)42(27-57-45)48(50,51)52)41-26-56-44(23-38(41)43)30-9-8-28-4-3-7-31(37(28)22-30)29-12-16-47(17-13-29)18-21-55-46(47)58/h1-11,22-23,26-27,29,33,36,39-40,53-54H,12-21,24-25H2,(H,55,58)
InChIKeyHDBBGICRFVCOQT-UHFFFAOYSA-N
MW802.39 g/mol
LogP10.53
Rot. Bonds5

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

8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one (PubChem CID 138572962) has the molecular formula C48H47ClF3N5O and a molecular weight of 802.39 g/mol. Its IUPAC name is 8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one
PubChem CID138572962
Molecular FormulaC48H47ClF3N5O
Molecular Weight802.39 g/mol
Exact Mass801.34
IUPAC Name8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCC(c1cccc3ccc(-c4cc5c(Cl)ccc(C6CCNCC6C6CNCCC6c6ncc(C(F)(F)F)c7ccccc67)c5cn4)cc13)CC2
InChIInChI=1S/C48H47ClF3N5O/c49-43-11-10-32(33-14-19-53-24-39(33)40-25-54-20-15-36(40)45-35-6-2-1-5-34(35)42(27-57-45)48(50,51)52)41-26-56-44(23-38(41)43)30-9-8-28-4-3-7-31(37(28)22-30)29-12-16-47(17-13-29)18-21-55-46(47)58/h1-11,22-23,26-27,29,33,36,39-40,53-54H,12-21,24-25H2,(H,55,58)
InChIKeyHDBBGICRFVCOQT-UHFFFAOYSA-N
XLogP10.53
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.39
LogP ≤ 510.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one (CID 138572962) is 8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one is O=C1NCCC12CCC(c1cccc3ccc(-c4cc5c(Cl)ccc(C6CCNCC6C6CNCCC6c6ncc(C(F)(F)F)c7ccccc67)c5cn4)cc13)CC2.
What is the InChIKey of 8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is HDBBGICRFVCOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47ClF3N5O/c49-43-11-10-32(33-14-19-53-24-39(33)40-25-54-20-15-36(40)45-35-6-2-1-5-34(35)42(27-57-45)48(50,51)52)41-26-56-44(23-38(41)43)30-9-8-28-4-3-7-31(37(28)22-30)29-12-16-47(17-13-29)18-21-55-46(47)58/h1-11,22-23,26-27,29,33,36,39-40,53-54H,12-21,24-25H2,(H,55,58).
What are the key properties of 8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one?
8-[7-[5-chloro-8-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 802.39 g/mol, XLogP of 10.53, 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-[3-[4-[4-(trifluoromethyl)isoquinolin-1-yl]piperidin-3-yl]piperidin-4-yl]isoquinolin-3-yl]naphthalen-1-yl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 138572962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).