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

C35H42N6O7S2 — CID 44589541

IUPAC(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1
InChIInChI=1S/C35H42N6O7S2/c1-20(2)28-19-49-32(38-28)27-16-30(25-12-9-22(47-3)14-26(25)37-27)48-23-15-29-31(42)39-35(33(43)40-50(45,46)24-10-11-24)17-21(35)8-6-4-5-7-13-36-34(44)41(29)18-23/h6,8-9,12,14,16,19-21,23-24,29H,4-5,7,10-11,13,15,17-18H2,1-3H3,(H,36,44)(H,39,42)(H,40,43)/b8-6-/t21-,23-,29+,35-/m1/s1
InChIKeyJCTLBSKLWYHRLE-WXEJIKOESA-N
MW722.89 g/mol
LogP4.24
Rot. Bonds8

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

(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 44589541) has the molecular formula C35H42N6O7S2 and a molecular weight of 722.89 g/mol. Its IUPAC name is (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID44589541
Molecular FormulaC35H42N6O7S2
Molecular Weight722.89 g/mol
Exact Mass722.26
IUPAC Name(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1
InChIInChI=1S/C35H42N6O7S2/c1-20(2)28-19-49-32(38-28)27-16-30(25-12-9-22(47-3)14-26(25)37-27)48-23-15-29-31(42)39-35(33(43)40-50(45,46)24-10-11-24)17-21(35)8-6-4-5-7-13-36-34(44)41(29)18-23/h6,8-9,12,14,16,19-21,23-24,29H,4-5,7,10-11,13,15,17-18H2,1-3H3,(H,36,44)(H,39,42)(H,40,43)/b8-6-/t21-,23-,29+,35-/m1/s1
InChIKeyJCTLBSKLWYHRLE-WXEJIKOESA-N
XLogP4.24
TPSA168.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.89
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 44589541) is (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-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]5/C=C\CCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is JCTLBSKLWYHRLE-WXEJIKOESA-N. The full InChI is InChI=1S/C35H42N6O7S2/c1-20(2)28-19-49-32(38-28)27-16-30(25-12-9-22(47-3)14-26(25)37-27)48-23-15-29-31(42)39-35(33(43)40-50(45,46)24-10-11-24)17-21(35)8-6-4-5-7-13-36-34(44)41(29)18-23/h6,8-9,12,14,16,19-21,23-24,29H,4-5,7,10-11,13,15,17-18H2,1-3H3,(H,36,44)(H,39,42)(H,40,43)/b8-6-/t21-,23-,29+,35-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 722.89 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 44589541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).