6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine

C42H51F3N4O3Si — CID 165147547

IUPAC6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
SMILES[2H]C1([2H])Oc2cc3c(cc2O1)[C@@H](c1ccc(N[C@H]2CCN(CCCF)C2)cn1)N(CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)C3
InChIInChI=1S/C42H51F3N4O3Si/c1-30-22-31-23-38-39(51-29-50-38)24-36(31)40(37-17-16-32(25-46-37)47-33-18-21-48(26-33)20-11-19-43)49(30)27-42(44,45)28-52-53(41(2,3)4,34-12-7-5-8-13-34)35-14-9-6-10-15-35/h5-10,12-17,23-25,30,33,40,47H,11,18-22,26-29H2,1-4H3/t30-,33+,40+/m1/s1/i29D2
InChIKeyLPNHBIDHOWNZDH-SBCSJTTPSA-N
MW746.99 g/mol
LogP7.20
Rot. Bonds13

About 6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine

6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine (PubChem CID 165147547) has the molecular formula C42H51F3N4O3Si and a molecular weight of 746.99 g/mol. Its IUPAC name is 6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine.

Molecular Properties

Compound Name6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
PubChem CID165147547
Molecular FormulaC42H51F3N4O3Si
Molecular Weight746.99 g/mol
Exact Mass746.38
IUPAC Name6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
SMILES[2H]C1([2H])Oc2cc3c(cc2O1)[C@@H](c1ccc(N[C@H]2CCN(CCCF)C2)cn1)N(CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)C3
InChIInChI=1S/C42H51F3N4O3Si/c1-30-22-31-23-38-39(51-29-50-38)24-36(31)40(37-17-16-32(25-46-37)47-33-18-21-48(26-33)20-11-19-43)49(30)27-42(44,45)28-52-53(41(2,3)4,34-12-7-5-8-13-34)35-14-9-6-10-15-35/h5-10,12-17,23-25,30,33,40,47H,11,18-22,26-29H2,1-4H3/t30-,33+,40+/m1/s1/i29D2
InChIKeyLPNHBIDHOWNZDH-SBCSJTTPSA-N
XLogP7.20
TPSA59.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.99
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine?
The IUPAC name of 6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine (CID 165147547) is 6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine.
What is the SMILES notation for 6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine?
The canonical SMILES for 6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine is [2H]C1([2H])Oc2cc3c(cc2O1)[C@@H](c1ccc(N[C@H]2CCN(CCCF)C2)cn1)N(CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)C3.
What is the InChIKey of 6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine?
The InChIKey is LPNHBIDHOWNZDH-SBCSJTTPSA-N. The full InChI is InChI=1S/C42H51F3N4O3Si/c1-30-22-31-23-38-39(51-29-50-38)24-36(31)40(37-17-16-32(25-46-37)47-33-18-21-48(26-33)20-11-19-43)49(30)27-42(44,45)28-52-53(41(2,3)4,34-12-7-5-8-13-34)35-14-9-6-10-15-35/h5-10,12-17,23-25,30,33,40,47H,11,18-22,26-29H2,1-4H3/t30-,33+,40+/m1/s1/i29D2.
What are the key properties of 6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine?
6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine has a molecular weight of 746.99 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine is sourced from PubChem (CID 165147547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).