1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane

C25H29NO3S2 — CID 157088276

IUPAC1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane
SMILESC[C@@H]1OC(c2ccc([C@@H]3C[C@H]3C(=O)Cc3ccc4cnccc4c3)cc2)O[C@H]1C.S.S
InChIInChI=1S/C25H25NO3.2H2S/c1-15-16(2)29-25(28-15)19-7-5-18(6-8-19)22-13-23(22)24(27)12-17-3-4-21-14-26-10-9-20(21)11-17;;/h3-11,14-16,22-23,25H,12-13H2,1-2H3;2*1H2/t15-,16-,22-,23+;;/m0../s1
InChIKeyAEIQXPHFOVOTIB-GPFSYEETSA-N
MW455.65 g/mol
LogP5.20
Rot. Bonds5

About 1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane

1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane (PubChem CID 157088276) has the molecular formula C25H29NO3S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane.

Molecular Properties

Compound Name1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane
PubChem CID157088276
Molecular FormulaC25H29NO3S2
Molecular Weight455.65 g/mol
Exact Mass455.16
IUPAC Name1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane
SMILESC[C@@H]1OC(c2ccc([C@@H]3C[C@H]3C(=O)Cc3ccc4cnccc4c3)cc2)O[C@H]1C.S.S
InChIInChI=1S/C25H25NO3.2H2S/c1-15-16(2)29-25(28-15)19-7-5-18(6-8-19)22-13-23(22)24(27)12-17-3-4-21-14-26-10-9-20(21)11-17;;/h3-11,14-16,22-23,25H,12-13H2,1-2H3;2*1H2/t15-,16-,22-,23+;;/m0../s1
InChIKeyAEIQXPHFOVOTIB-GPFSYEETSA-N
XLogP5.20
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane?
The IUPAC name of 1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane (CID 157088276) is 1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane.
What is the SMILES notation for 1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane?
The canonical SMILES for 1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane is C[C@@H]1OC(c2ccc([C@@H]3C[C@H]3C(=O)Cc3ccc4cnccc4c3)cc2)O[C@H]1C.S.S.
What is the InChIKey of 1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane?
The InChIKey is AEIQXPHFOVOTIB-GPFSYEETSA-N. The full InChI is InChI=1S/C25H25NO3.2H2S/c1-15-16(2)29-25(28-15)19-7-5-18(6-8-19)22-13-23(22)24(27)12-17-3-4-21-14-26-10-9-20(21)11-17;;/h3-11,14-16,22-23,25H,12-13H2,1-2H3;2*1H2/t15-,16-,22-,23+;;/m0../s1.
What are the key properties of 1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane?
1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane has a molecular weight of 455.65 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane is sourced from PubChem (CID 157088276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).