tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

About tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 68751777) has the molecular formula C35H47N5O8S and a molecular weight of 697.86 g/mol. Its IUPAC name is tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID	68751777
Molecular Formula	C35H47N5O8S
Molecular Weight	697.86 g/mol
Exact Mass	697.31
IUPAC Name	tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILES	CC(C)S(=O)(=O)NC(=O)C12CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc3nccc4ccccc34)CC1C(=O)N2
InChI	InChI=1S/C35H47N5O8S/c1-22(2)49(45,46)39-32(43)35-20-24(35)14-9-7-6-8-10-16-27(37-33(44)48-34(3,4)5)31(42)40-21-25(19-28(40)29(41)38-35)47-30-26-15-12-11-13-23(26)17-18-36-30/h9,11-15,17-18,22,24-25,27-28H,6-8,10,16,19-21H2,1-5H3,(H,37,44)(H,38,41)(H,39,43)
InChIKey	QCHDIMRLHMCIBM-UHFFFAOYSA-N
XLogP	3.73
TPSA	173.10 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.86
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 68751777) is tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)S(=O)(=O)NC(=O)C12CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc3nccc4ccccc34)CC1C(=O)N2.

What is the InChIKey of tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is QCHDIMRLHMCIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O8S/c1-22(2)49(45,46)39-32(43)35-20-24(35)14-9-7-6-8-10-16-27(37-33(44)48-34(3,4)5)31(42)40-21-25(19-28(40)29(41)38-35)47-30-26-15-12-11-13-23(26)17-18-36-30/h9,11-15,17-18,22,24-25,27-28H,6-8,10,16,19-21H2,1-5H3,(H,37,44)(H,38,41)(H,39,43).

What are the key properties of tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 697.86 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 68751777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).