(1S,4R,6S,7Z,11R,13R,18R)-18-imidazo[1,2-a]quinazolin-5-yloxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C34H42N6O6S — CID 90132118

About (1S,4R,6S,7Z,11R,13R,18R)-18-imidazo[1,2-a]quinazolin-5-yloxy-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-imidazo[1,2-a]quinazolin-5-yloxy-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 90132118) has the molecular formula C34H42N6O6S and a molecular weight of 662.81 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11R,13R,18R)-18-imidazo[1,2-a]quinazolin-5-yloxy-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-imidazo[1,2-a]quinazolin-5-yloxy-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: 90132118
• Molecular Formula: C34H42N6O6S
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.29
• IUPAC Name: (1S,4R,6S,7Z,11R,13R,18R)-18-imidazo[1,2-a]quinazolin-5-yloxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4nccn4c4ccccc34)CN2C(=O)C[C@H](C)C1
• InChI: InChI=1S/C34H42N6O6S/c1-21-8-4-5-9-23-19-34(23,31(43)38-47(44,45)33(3)12-13-33)37-29(42)27-18-24(20-40(27)28(41)17-22(2)16-21)46-30-25-10-6-7-11-26(25)39-15-14-35-32(39)36-30/h5-7,9-11,14-15,21-24,27H,4,8,12-13,16-20H2,1-3H3,(H,37,42)(H,38,43)/b9-5-/t21-,22-,23-,24-,27+,34-/m1/s1
• InChIKey: TVOSLRXBSLNMTP-WIGBWXCTSA-N
• XLogP: 3.51
• TPSA: 152.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,11R,13R,18R)-18-imidazo[1,2-a]quinazolin-5-yloxy-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-imidazo[1,2-a]quinazolin-5-yloxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 90132118) is (1S,4R,6S,7Z,11R,13R,18R)-18-imidazo[1,2-a]quinazolin-5-yloxy-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-imidazo[1,2-a]quinazolin-5-yloxy-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-imidazo[1,2-a]quinazolin-5-yloxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4nccn4c4ccccc34)CN2C(=O)C[C@H](C)C1.

What is the InChIKey of (1S,4R,6S,7Z,11R,13R,18R)-18-imidazo[1,2-a]quinazolin-5-yloxy-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 TVOSLRXBSLNMTP-WIGBWXCTSA-N. The full InChI is InChI=1S/C34H42N6O6S/c1-21-8-4-5-9-23-19-34(23,31(43)38-47(44,45)33(3)12-13-33)37-29(42)27-18-24(20-40(27)28(41)17-22(2)16-21)46-30-25-10-6-7-11-26(25)39-15-14-35-32(39)36-30/h5-7,9-11,14-15,21-24,27H,4,8,12-13,16-20H2,1-3H3,(H,37,42)(H,38,43)/b9-5-/t21-,22-,23-,24-,27+,34-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,11R,13R,18R)-18-imidazo[1,2-a]quinazolin-5-yloxy-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-imidazo[1,2-a]quinazolin-5-yloxy-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 662.81 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11R,13R,18R)-18-imidazo[1,2-a]quinazolin-5-yloxy-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 90132118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).