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

C31H38FN3O5 — CID 177299561

IUPAC(2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[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(NC3COC3)CC2)O4)c(=O)[nH]1
InChIInChI=1S/C31H38FN3O5/c1-16-11-17(2)33-28(36)22(16)12-35-15-31(9-10-31)24-23(29(35)37)18(3)26-27(25(24)32)40-30(4,39-26)19-5-7-20(8-6-19)34-21-13-38-14-21/h11,19-21,34H,5-10,12-15H2,1-4H3,(H,33,36)/t19?,20?,30-/m1/s1
InChIKeyRCQRHHPQTDLTLH-QLNAZMOJSA-N
MW551.66 g/mol
LogP4.16
Rot. Bonds5

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

(2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (PubChem CID 177299561) has the molecular formula C31H38FN3O5 and a molecular weight of 551.66 g/mol. Its IUPAC name is (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one.

Molecular Properties

Compound Name(2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
PubChem CID177299561
Molecular FormulaC31H38FN3O5
Molecular Weight551.66 g/mol
Exact Mass551.28
IUPAC Name(2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[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(NC3COC3)CC2)O4)c(=O)[nH]1
InChIInChI=1S/C31H38FN3O5/c1-16-11-17(2)33-28(36)22(16)12-35-15-31(9-10-31)24-23(29(35)37)18(3)26-27(25(24)32)40-30(4,39-26)19-5-7-20(8-6-19)34-21-13-38-14-21/h11,19-21,34H,5-10,12-15H2,1-4H3,(H,33,36)/t19?,20?,30-/m1/s1
InChIKeyRCQRHHPQTDLTLH-QLNAZMOJSA-N
XLogP4.16
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.66
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)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 (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The IUPAC name of (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (CID 177299561) is (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one.
What is the SMILES notation for (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The canonical SMILES for (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[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(NC3COC3)CC2)O4)c(=O)[nH]1.
What is the InChIKey of (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The InChIKey is RCQRHHPQTDLTLH-QLNAZMOJSA-N. The full InChI is InChI=1S/C31H38FN3O5/c1-16-11-17(2)33-28(36)22(16)12-35-15-31(9-10-31)24-23(29(35)37)18(3)26-27(25(24)32)40-30(4,39-26)19-5-7-20(8-6-19)34-21-13-38-14-21/h11,19-21,34H,5-10,12-15H2,1-4H3,(H,33,36)/t19?,20?,30-/m1/s1.
What are the key properties of (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
(2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one has a molecular weight of 551.66 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2,4-dimethyl-2-[4-(oxetan-3-ylamino)cyclohexyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is sourced from PubChem (CID 177299561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).