(2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide

C36H44N6O7S2 — CID 24771819

IUPAC(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-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
SMILESCC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCCNC(=O)N5C4)C(=O)NS(=O)(=O)C7CC7
InChIInChI=1S/C36H44N6O7S2/c1-21(2)29-20-50-33(39-29)28-17-31(26-13-10-23(48-3)15-27(26)38-28)49-24-16-30-32(43)40-36(34(44)41-51(46,47)25-11-12-25)18-22(36)9-7-5-4-6-8-14-37-35(45)42(30)19-24/h7,9-10,13,15,17,20-22,24-25,30H,4-6,8,11-12,14,16,18-19H2,1-3H3,(H,37,45)(H,40,43)(H,41,44)/b9-7-/t22-,24-,30+,36-/m1/s1
InChIKeyFMBMILUSWDVMGF-XANICHIGSA-N
MW736.90 g/mol
LogP4.60
Rot. Bonds8

About (2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide

(2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide (PubChem CID 24771819) has the molecular formula C36H44N6O7S2 and a molecular weight of 736.90 g/mol. Its IUPAC name is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-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(2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide
PubChem CID24771819
Molecular FormulaC36H44N6O7S2
Molecular Weight736.90 g/mol
Exact Mass736.27
IUPAC Name(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-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
SMILESCC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCCNC(=O)N5C4)C(=O)NS(=O)(=O)C7CC7
InChIInChI=1S/C36H44N6O7S2/c1-21(2)29-20-50-33(39-29)28-17-31(26-13-10-23(48-3)15-27(26)38-28)49-24-16-30-32(43)40-36(34(44)41-51(46,47)25-11-12-25)18-22(36)9-7-5-4-6-8-14-37-35(45)42(30)19-24/h7,9-10,13,15,17,20-22,24-25,30H,4-6,8,11-12,14,16,18-19H2,1-3H3,(H,37,45)(H,40,43)(H,41,44)/b9-7-/t22-,24-,30+,36-/m1/s1
InChIKeyFMBMILUSWDVMGF-XANICHIGSA-N
XLogP4.60
TPSA206.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity1440

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.90
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide?
The IUPAC name of (2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide (CID 24771819) is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-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 (2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide?
The canonical SMILES for (2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide is CC(C)C1=CSC(=N1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCCNC(=O)N5C4)C(=O)NS(=O)(=O)C7CC7.
What is the InChIKey of (2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide?
The InChIKey is FMBMILUSWDVMGF-XANICHIGSA-N. The full InChI is InChI=1S/C36H44N6O7S2/c1-21(2)29-20-50-33(39-29)28-17-31(26-13-10-23(48-3)15-27(26)38-28)49-24-16-30-32(43)40-36(34(44)41-51(46,47)25-11-12-25)18-22(36)9-7-5-4-6-8-14-37-35(45)42(30)19-24/h7,9-10,13,15,17,20-22,24-25,30H,4-6,8,11-12,14,16,18-19H2,1-3H3,(H,37,45)(H,40,43)(H,41,44)/b9-7-/t22-,24-,30+,36-/m1/s1.
What are the key properties of (2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide?
(2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide has a molecular weight of 736.90 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-2-({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[g]pyrrolo[1,2-c][1,3,6]triazacyclopentadecine-14a(5H)-carboxamide is sourced from PubChem (CID 24771819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).