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

C30H38FN3O5 — CID 177299574

IUPAC(2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
SMILESCOc1cc(C)[nH]c(=O)c1CN1CC2(CC2)c2c(F)c3c(c(C)c2C1=O)O[C@](C)(C1CCC(N(C)C)CC1)O3
InChIInChI=1S/C30H38FN3O5/c1-16-13-21(37-6)20(27(35)32-16)14-34-15-30(11-12-30)23-22(28(34)36)17(2)25-26(24(23)31)39-29(3,38-25)18-7-9-19(10-8-18)33(4)5/h13,18-19H,7-12,14-15H2,1-6H3,(H,32,35)/t18?,19?,29-/m0/s1
InChIKeyNFPKUWTUMBVOIT-TVHVKOFWSA-N
MW539.65 g/mol
LogP4.43
Rot. Bonds5

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

(2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (PubChem CID 177299574) has the molecular formula C30H38FN3O5 and a molecular weight of 539.65 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one.

Molecular Properties

Compound Name(2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
PubChem CID177299574
Molecular FormulaC30H38FN3O5
Molecular Weight539.65 g/mol
Exact Mass539.28
IUPAC Name(2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
SMILESCOc1cc(C)[nH]c(=O)c1CN1CC2(CC2)c2c(F)c3c(c(C)c2C1=O)O[C@](C)(C1CCC(N(C)C)CC1)O3
InChIInChI=1S/C30H38FN3O5/c1-16-13-21(37-6)20(27(35)32-16)14-34-15-30(11-12-30)23-22(28(34)36)17(2)25-26(24(23)31)39-29(3,38-25)18-7-9-19(10-8-18)33(4)5/h13,18-19H,7-12,14-15H2,1-6H3,(H,32,35)/t18?,19?,29-/m0/s1
InChIKeyNFPKUWTUMBVOIT-TVHVKOFWSA-N
XLogP4.43
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[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)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The IUPAC name of (2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (CID 177299574) is (2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one.
What is the SMILES notation for (2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The canonical SMILES for (2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is COc1cc(C)[nH]c(=O)c1CN1CC2(CC2)c2c(F)c3c(c(C)c2C1=O)O[C@](C)(C1CCC(N(C)C)CC1)O3.
What is the InChIKey of (2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The InChIKey is NFPKUWTUMBVOIT-TVHVKOFWSA-N. The full InChI is InChI=1S/C30H38FN3O5/c1-16-13-21(37-6)20(27(35)32-16)14-34-15-30(11-12-30)23-22(28(34)36)17(2)25-26(24(23)31)39-29(3,38-25)18-7-9-19(10-8-18)33(4)5/h13,18-19H,7-12,14-15H2,1-6H3,(H,32,35)/t18?,19?,29-/m0/s1.
What are the key properties of (2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
(2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one has a molecular weight of 539.65 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(dimethylamino)cyclohexyl]-9-fluoro-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is sourced from PubChem (CID 177299574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).