(2S)-2-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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

C29H36FN3O5 — CID 177299567

IUPAC(2S)-2-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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)([C@@H]2CC[C@H](N(C)C)CO2)O4)c(=O)[nH]1
InChIInChI=1S/C29H36FN3O5/c1-15-11-16(2)31-26(34)19(15)12-33-14-29(9-10-29)22-21(27(33)35)17(3)24-25(23(22)30)38-28(4,37-24)20-8-7-18(13-36-20)32(5)6/h11,18,20H,7-10,12-14H2,1-6H3,(H,31,34)/t18-,20-,28-/m0/s1
InChIKeyBVKRHZPEUNOOBS-HPOQMBEDSA-N
MW525.62 g/mol
LogP3.72
Rot. Bonds4

About (2S)-2-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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 177299567) has the molecular formula C29H36FN3O5 and a molecular weight of 525.62 g/mol. Its IUPAC name is (2S)-2-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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 CID177299567
Molecular FormulaC29H36FN3O5
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Name(2S)-2-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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)([C@@H]2CC[C@H](N(C)C)CO2)O4)c(=O)[nH]1
InChIInChI=1S/C29H36FN3O5/c1-15-11-16(2)31-26(34)19(15)12-33-14-29(9-10-29)22-21(27(33)35)17(3)24-25(23(22)30)38-28(4,37-24)20-8-7-18(13-36-20)32(5)6/h11,18,20H,7-10,12-14H2,1-6H3,(H,31,34)/t18-,20-,28-/m0/s1
InChIKeyBVKRHZPEUNOOBS-HPOQMBEDSA-N
XLogP3.72
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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 177299567) is (2S)-2-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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)([C@@H]2CC[C@H](N(C)C)CO2)O4)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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 BVKRHZPEUNOOBS-HPOQMBEDSA-N. The full InChI is InChI=1S/C29H36FN3O5/c1-15-11-16(2)31-26(34)19(15)12-33-14-29(9-10-29)22-21(27(33)35)17(3)24-25(23(22)30)38-28(4,37-24)20-8-7-18(13-36-20)32(5)6/h11,18,20H,7-10,12-14H2,1-6H3,(H,31,34)/t18-,20-,28-/m0/s1.
What are the key properties of (2S)-2-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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 525.62 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,5S)-5-(dimethylamino)oxan-2-yl]-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 177299567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).