(2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one

C29H36FN3O4 — CID 177299647

IUPAC(2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
SMILESCNC1CCC([C@@]2(C)Oc3c(C)c4c(c(F)c3O2)C2(CC2)CN(Cc2c(C)cc(C)[nH]c2=O)C4=O)CC1
InChIInChI=1S/C29H36FN3O4/c1-15-12-16(2)32-26(34)20(15)13-33-14-29(10-11-29)22-21(27(33)35)17(3)24-25(23(22)30)37-28(4,36-24)18-6-8-19(31-5)9-7-18/h12,18-19,31H,6-11,13-14H2,1-5H3,(H,32,34)/t18?,19?,28-/m0/s1
InChIKeyAGJFRABUUVTARJ-ZQXBCNCDSA-N
MW509.62 g/mol
LogP4.39
Rot. Bonds4

About (2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one

(2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (PubChem CID 177299647) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is (2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one.

Molecular Properties

Compound Name(2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
PubChem CID177299647
Molecular FormulaC29H36FN3O4
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name(2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
SMILESCNC1CCC([C@@]2(C)Oc3c(C)c4c(c(F)c3O2)C2(CC2)CN(Cc2c(C)cc(C)[nH]c2=O)C4=O)CC1
InChIInChI=1S/C29H36FN3O4/c1-15-12-16(2)32-26(34)20(15)13-33-14-29(10-11-29)22-21(27(33)35)17(3)24-25(23(22)30)37-28(4,36-24)18-6-8-19(31-5)9-7-18/h12,18-19,31H,6-11,13-14H2,1-5H3,(H,32,34)/t18?,19?,28-/m0/s1
InChIKeyAGJFRABUUVTARJ-ZQXBCNCDSA-N
XLogP4.39
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The IUPAC name of (2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (CID 177299647) is (2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one.
What is the SMILES notation for (2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The canonical SMILES for (2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is CNC1CCC([C@@]2(C)Oc3c(C)c4c(c(F)c3O2)C2(CC2)CN(Cc2c(C)cc(C)[nH]c2=O)C4=O)CC1.
What is the InChIKey of (2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The InChIKey is AGJFRABUUVTARJ-ZQXBCNCDSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-15-12-16(2)32-26(34)20(15)13-33-14-29(10-11-29)22-21(27(33)35)17(3)24-25(23(22)30)37-28(4,36-24)18-6-8-19(31-5)9-7-18/h12,18-19,31H,6-11,13-14H2,1-5H3,(H,32,34)/t18?,19?,28-/m0/s1.
What are the key properties of (2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
(2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one has a molecular weight of 509.62 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(methylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is sourced from PubChem (CID 177299647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).