tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C43H51F3N6O10S — CID 58798675

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C43H51F3N6O10S/c1-41(2,3)62-40(56)48-34-24-51(4)18-8-6-7-9-27-22-42(27,39(55)50-63(57,58)31-15-16-31)49-36(53)35-21-30(23-52(35)38(34)54)60-37-32-17-14-29(59-5)19-26(32)20-33(47-37)25-10-12-28(13-11-25)61-43(44,45)46/h7,9-14,17,19-20,27,30-31,34-35H,6,8,15-16,18,21-24H2,1-5H3,(H,48,56)(H,49,53)(H,50,55)/b9-7-/t27-,30?,34+,35+,42-/m1/s1
InChIKeyFKLRNXAFEXHOMV-MUMIFXDXSA-N
MW900.97 g/mol
LogP4.82
Rot. Bonds9

About tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58798675) has the molecular formula C43H51F3N6O10S and a molecular weight of 900.97 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID58798675
Molecular FormulaC43H51F3N6O10S
Molecular Weight900.97 g/mol
Exact Mass900.33
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C43H51F3N6O10S/c1-41(2,3)62-40(56)48-34-24-51(4)18-8-6-7-9-27-22-42(27,39(55)50-63(57,58)31-15-16-31)49-36(53)35-21-30(23-52(35)38(34)54)60-37-32-17-14-29(59-5)19-26(32)20-33(47-37)25-10-12-28(13-11-25)61-43(44,45)46/h7,9-14,17,19-20,27,30-31,34-35H,6,8,15-16,18,21-24H2,1-5H3,(H,48,56)(H,49,53)(H,50,55)/b9-7-/t27-,30?,34+,35+,42-/m1/s1
InChIKeyFKLRNXAFEXHOMV-MUMIFXDXSA-N
XLogP4.82
TPSA194.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.97
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58798675) is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is FKLRNXAFEXHOMV-MUMIFXDXSA-N. The full InChI is InChI=1S/C43H51F3N6O10S/c1-41(2,3)62-40(56)48-34-24-51(4)18-8-6-7-9-27-22-42(27,39(55)50-63(57,58)31-15-16-31)49-36(53)35-21-30(23-52(35)38(34)54)60-37-32-17-14-29(59-5)19-26(32)20-33(47-37)25-10-12-28(13-11-25)61-43(44,45)46/h7,9-14,17,19-20,27,30-31,34-35H,6,8,15-16,18,21-24H2,1-5H3,(H,48,56)(H,49,53)(H,50,55)/b9-7-/t27-,30?,34+,35+,42-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 900.97 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58798675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).