(4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C35H39F3N6O7S2 — CID 122195869

IUPAC(4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-c3csc(C(F)(F)F)n3)nc2c1C
InChIInChI=1S/C35H39F3N6O7S2/c1-19-27(50-3)12-11-23-28(15-24(39-29(19)23)25-18-52-32(40-25)35(36,37)38)51-21-14-26-30(45)43(2)13-7-5-4-6-8-20-16-34(20,41-33(47)44(26)17-21)31(46)42-53(48,49)22-9-10-22/h6,8,11-12,15,18,20-22,26H,4-5,7,9-10,13-14,16-17H2,1-3H3,(H,41,47)(H,42,46)/b8-6+/t20-,21+,26+,34-/m1/s1
InChIKeyBZKCAVOTRMBLGP-IGNPGZOMSA-N
MW776.86 g/mol
LogP4.79
Rot. Bonds7

About (4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 122195869) has the molecular formula C35H39F3N6O7S2 and a molecular weight of 776.86 g/mol. Its IUPAC name is (4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID122195869
Molecular FormulaC35H39F3N6O7S2
Molecular Weight776.86 g/mol
Exact Mass776.23
IUPAC Name(4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-c3csc(C(F)(F)F)n3)nc2c1C
InChIInChI=1S/C35H39F3N6O7S2/c1-19-27(50-3)12-11-23-28(15-24(39-29(19)23)25-18-52-32(40-25)35(36,37)38)51-21-14-26-30(45)43(2)13-7-5-4-6-8-20-16-34(20,41-33(47)44(26)17-21)31(46)42-53(48,49)22-9-10-22/h6,8,11-12,15,18,20-22,26H,4-5,7,9-10,13-14,16-17H2,1-3H3,(H,41,47)(H,42,46)/b8-6+/t20-,21+,26+,34-/m1/s1
InChIKeyBZKCAVOTRMBLGP-IGNPGZOMSA-N
XLogP4.79
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.86
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 122195869) is (4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-c3csc(C(F)(F)F)n3)nc2c1C.
What is the InChIKey of (4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is BZKCAVOTRMBLGP-IGNPGZOMSA-N. The full InChI is InChI=1S/C35H39F3N6O7S2/c1-19-27(50-3)12-11-23-28(15-24(39-29(19)23)25-18-52-32(40-25)35(36,37)38)51-21-14-26-30(45)43(2)13-7-5-4-6-8-20-16-34(20,41-33(47)44(26)17-21)31(46)42-53(48,49)22-9-10-22/h6,8,11-12,15,18,20-22,26H,4-5,7,9-10,13-14,16-17H2,1-3H3,(H,41,47)(H,42,46)/b8-6+/t20-,21+,26+,34-/m1/s1.
What are the key properties of (4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 776.86 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7E,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 122195869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).