(1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 71005506) has the molecular formula C35H48N6O7S and a molecular weight of 696.87 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	71005506
Molecular Formula	C35H48N6O7S
Molecular Weight	696.87 g/mol
Exact Mass	696.33
IUPAC Name	(1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)CC(=O)N4C3)nc(N(C)C)nc2c1
InChI	InChI=1S/C35H48N6O7S/c1-21-9-7-8-10-23-19-35(23,32(44)39-49(45,46)34(3)13-14-34)38-30(43)28-18-25(20-41(28)29(42)16-22(2)15-21)48-31-26-12-11-24(47-6)17-27(26)36-33(37-31)40(4)5/h8,10-12,17,21-23,25,28H,7,9,13-16,18-20H2,1-6H3,(H,38,43)(H,39,44)/b10-8-/t21-,22-,23-,25-,28+,35-/m1/s1
InChIKey	JQZKIZPDCRRTIW-ZTLGBWHDSA-N
XLogP	3.33
TPSA	160.13 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.87
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 71005506) is (1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)CC(=O)N4C3)nc(N(C)C)nc2c1.

What is the InChIKey of (1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is JQZKIZPDCRRTIW-ZTLGBWHDSA-N. The full InChI is InChI=1S/C35H48N6O7S/c1-21-9-7-8-10-23-19-35(23,32(44)39-49(45,46)34(3)13-14-34)38-30(43)28-18-25(20-41(28)29(42)16-22(2)15-21)48-31-26-12-11-24(47-6)17-27(26)36-33(37-31)40(4)5/h8,10-12,17,21-23,25,28H,7,9,13-16,18-20H2,1-6H3,(H,38,43)(H,39,44)/b10-8-/t21-,22-,23-,25-,28+,35-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 696.87 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 71005506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).