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

C30H38FN3O4 — CID 177299672

IUPAC(2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
SMILESCc1cc(C)c(CN2CC3(CC3)c3c(F)c4c(c(C)c3C2=O)O[C@](C)(C2CCC(N(C)C)CC2)O4)c(=O)[nH]1
InChIInChI=1S/C30H38FN3O4/c1-16-13-17(2)32-27(35)21(16)14-34-15-30(11-12-30)23-22(28(34)36)18(3)25-26(24(23)31)38-29(4,37-25)19-7-9-20(10-8-19)33(5)6/h13,19-20H,7-12,14-15H2,1-6H3,(H,32,35)/t19?,20?,29-/m0/s1
InChIKeyTXKNCOGYNFGKPV-GBULVANGSA-N
MW523.65 g/mol
LogP4.73
Rot. Bonds4

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

(2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (PubChem CID 177299672) has the molecular formula C30H38FN3O4 and a molecular weight of 523.65 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-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]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
PubChem CID177299672
Molecular FormulaC30H38FN3O4
Molecular Weight523.65 g/mol
Exact Mass523.28
IUPAC Name(2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
SMILESCc1cc(C)c(CN2CC3(CC3)c3c(F)c4c(c(C)c3C2=O)O[C@](C)(C2CCC(N(C)C)CC2)O4)c(=O)[nH]1
InChIInChI=1S/C30H38FN3O4/c1-16-13-17(2)32-27(35)21(16)14-34-15-30(11-12-30)23-22(28(34)36)18(3)25-26(24(23)31)38-29(4,37-25)19-7-9-20(10-8-19)33(5)6/h13,19-20H,7-12,14-15H2,1-6H3,(H,32,35)/t19?,20?,29-/m0/s1
InChIKeyTXKNCOGYNFGKPV-GBULVANGSA-N
XLogP4.73
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-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]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-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]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (CID 177299672) is (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-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]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-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]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is Cc1cc(C)c(CN2CC3(CC3)c3c(F)c4c(c(C)c3C2=O)O[C@](C)(C2CCC(N(C)C)CC2)O4)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The InChIKey is TXKNCOGYNFGKPV-GBULVANGSA-N. The full InChI is InChI=1S/C30H38FN3O4/c1-16-13-17(2)32-27(35)21(16)14-34-15-30(11-12-30)23-22(28(34)36)18(3)25-26(24(23)31)38-29(4,37-25)19-7-9-20(10-8-19)33(5)6/h13,19-20H,7-12,14-15H2,1-6H3,(H,32,35)/t19?,20?,29-/m0/s1.
What are the key properties of (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
(2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one has a molecular weight of 523.65 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is sourced from PubChem (CID 177299672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).