(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C37H46N6O7S2 — CID 90996613

About (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 90996613) has the molecular formula C37H46N6O7S2 and a molecular weight of 750.94 g/mol. Its IUPAC name is (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 90996613
• Molecular Formula: C37H46N6O7S2
• Molecular Weight: 750.94 g/mol
• Exact Mass: 750.29
• IUPAC Name: (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[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)C6CC6)C[C@H]5C=CCCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C37H46N6O7S2/c1-21(2)28-20-51-34(40-28)27-17-31(26-13-14-30(49-4)22(3)32(26)39-27)50-24-16-29-33(44)41-37(35(45)42-52(47,48)25-11-12-25)18-23(37)10-8-6-5-7-9-15-38-36(46)43(29)19-24/h8,10,13-14,17,20-21,23-25,29H,5-7,9,11-12,15-16,18-19H2,1-4H3,(H,38,46)(H,41,44)(H,42,45)/t23-,24-,29+,37-/m1/s1
• InChIKey: FVXYEHGHAUPGHN-LGDFEIFLSA-N
• XLogP: 4.94
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 90996613) is (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[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)C6CC6)C[C@H]5C=CCCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is FVXYEHGHAUPGHN-LGDFEIFLSA-N. The full InChI is InChI=1S/C37H46N6O7S2/c1-21(2)28-20-51-34(40-28)27-17-31(26-13-14-30(49-4)22(3)32(26)39-27)50-24-16-29-33(44)41-37(35(45)42-52(47,48)25-11-12-25)18-23(37)10-8-6-5-7-9-15-38-36(46)43(29)19-24/h8,10,13-14,17,20-21,23-25,29H,5-7,9,11-12,15-16,18-19H2,1-4H3,(H,38,46)(H,41,44)(H,42,45)/t23-,24-,29+,37-/m1/s1.

What are the key properties of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 750.94 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 90996613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).