(7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

About (7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 21080119) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is (7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name	(7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID	21080119
Molecular Formula	C32H40N4O7
Molecular Weight	592.69 g/mol
Exact Mass	592.29
IUPAC Name	(7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILES	CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2CC(Oc3nccc4ccccc34)CN2C1=O
InChI	InChI=1S/C32H40N4O7/c1-31(2,3)43-30(41)34-24-14-8-6-4-5-7-12-21-18-32(21,29(39)40)35-26(37)25-17-22(19-36(25)28(24)38)42-27-23-13-10-9-11-20(23)15-16-33-27/h7,9-13,15-16,21-22,24-25H,4-6,8,14,17-19H2,1-3H3,(H,34,41)(H,35,37)(H,39,40)/b12-7-
InChIKey	TWHJNQILIZXLPP-GHXNOFRVSA-N
XLogP	3.96
TPSA	147.16 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 21080119) is (7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2CC(Oc3nccc4ccccc34)CN2C1=O.

What is the InChIKey of (7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is TWHJNQILIZXLPP-GHXNOFRVSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-31(2,3)43-30(41)34-24-14-8-6-4-5-7-12-21-18-32(21,29(39)40)35-26(37)25-17-22(19-36(25)28(24)38)42-27-23-13-10-9-11-20(23)15-16-33-27/h7,9-13,15-16,21-22,24-25H,4-6,8,14,17-19H2,1-3H3,(H,34,41)(H,35,37)(H,39,40)/b12-7-.

What are the key properties of (7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 592.69 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 21080119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).