(7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

About (7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 67387464) has the molecular formula C37H43N5O8S and a molecular weight of 717.85 g/mol. Its IUPAC name is (7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID	67387464
Molecular Formula	C37H43N5O8S
Molecular Weight	717.85 g/mol
Exact Mass	717.28
IUPAC Name	(7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILES	COc1ccc(-c2c(OC)ccc3c(OC4CC5C(=O)NC6(C(=O)NS(=O)(=O)C7CC7)CC6/C=C/CCCCN(C)C(=O)N5C4)nccc23)cc1
InChI	InChI=1S/C37H43N5O8S/c1-41-19-7-5-4-6-8-24-21-37(24,35(44)40-51(46,47)27-13-14-27)39-33(43)30-20-26(22-42(30)36(41)45)50-34-29-15-16-31(49-3)32(28(29)17-18-38-34)23-9-11-25(48-2)12-10-23/h6,8-12,15-18,24,26-27,30H,4-5,7,13-14,19-22H2,1-3H3,(H,39,43)(H,40,44)/b8-6+
InChIKey	ZGFXUBIMXPDQMW-SOFGYWHQSA-N
XLogP	4.02
TPSA	156.47 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.85
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
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 (7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of (7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 67387464) is (7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

What is the SMILES notation for (7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The canonical SMILES for (7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc(-c2c(OC)ccc3c(OC4CC5C(=O)NC6(C(=O)NS(=O)(=O)C7CC7)CC6/C=C/CCCCN(C)C(=O)N5C4)nccc23)cc1.

What is the InChIKey of (7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is ZGFXUBIMXPDQMW-SOFGYWHQSA-N. The full InChI is InChI=1S/C37H43N5O8S/c1-41-19-7-5-4-6-8-24-21-37(24,35(44)40-51(46,47)27-13-14-27)39-33(43)30-20-26(22-42(30)36(41)45)50-34-29-15-16-31(49-3)32(28(29)17-18-38-34)23-9-11-25(48-2)12-10-23/h6,8-12,15-18,24,26-27,30H,4-5,7,13-14,19-22H2,1-3H3,(H,39,43)(H,40,44)/b8-6+.

What are the key properties of (7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

(7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 717.85 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 67387464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).