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

C43H52F3N3O3Si — CID 165147506

IUPAC(3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
SMILESC[C@@H]1Cc2cc3c(cc2[C@@H](c2ccc(N[C@H]4CCN(CCCF)C4)cc2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3
InChIInChI=1S/C43H52F3N3O3Si/c1-31-24-33-25-39-40(51-30-50-39)26-38(33)41(32-16-18-34(19-17-32)47-35-20-23-48(27-35)22-11-21-44)49(31)28-43(45,46)29-52-53(42(2,3)4,36-12-7-5-8-13-36)37-14-9-6-10-15-37/h5-10,12-19,25-26,31,35,41,47H,11,20-24,27-30H2,1-4H3/t31-,35+,41-/m1/s1
InChIKeyPSFCJESTPPTAPL-XIXBXZHNSA-N
MW743.99 g/mol
LogP7.81
Rot. Bonds13

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

(3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine (PubChem CID 165147506) has the molecular formula C43H52F3N3O3Si and a molecular weight of 743.99 g/mol. Its IUPAC name is (3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
PubChem CID165147506
Molecular FormulaC43H52F3N3O3Si
Molecular Weight743.99 g/mol
Exact Mass743.37
IUPAC Name(3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
SMILESC[C@@H]1Cc2cc3c(cc2[C@@H](c2ccc(N[C@H]4CCN(CCCF)C4)cc2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3
InChIInChI=1S/C43H52F3N3O3Si/c1-31-24-33-25-39-40(51-30-50-39)26-38(33)41(32-16-18-34(19-17-32)47-35-20-23-48(27-35)22-11-21-44)49(31)28-43(45,46)29-52-53(42(2,3)4,36-12-7-5-8-13-36)37-14-9-6-10-15-37/h5-10,12-19,25-26,31,35,41,47H,11,20-24,27-30H2,1-4H3/t31-,35+,41-/m1/s1
InChIKeyPSFCJESTPPTAPL-XIXBXZHNSA-N
XLogP7.81
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.99
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine (CID 165147506) is (3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine is C[C@@H]1Cc2cc3c(cc2[C@@H](c2ccc(N[C@H]4CCN(CCCF)C4)cc2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3.
What is the InChIKey of (3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?
The InChIKey is PSFCJESTPPTAPL-XIXBXZHNSA-N. The full InChI is InChI=1S/C43H52F3N3O3Si/c1-31-24-33-25-39-40(51-30-50-39)26-38(33)41(32-16-18-34(19-17-32)47-35-20-23-48(27-35)22-11-21-44)49(31)28-43(45,46)29-52-53(42(2,3)4,36-12-7-5-8-13-36)37-14-9-6-10-15-37/h5-10,12-19,25-26,31,35,41,47H,11,20-24,27-30H2,1-4H3/t31-,35+,41-/m1/s1.
What are the key properties of (3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?
(3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine has a molecular weight of 743.99 g/mol, XLogP of 7.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[(5R,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine is sourced from PubChem (CID 165147506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).