(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-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C36H43N5O7S2 — CID 44580214

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-3,15-diazatricyclo[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\CCCCCC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1
InChIInChI=1S/C36H43N5O7S2/c1-21(2)29-20-49-34(38-29)28-17-31(26-14-11-23(47-3)15-27(26)37-28)48-24-16-30-33(43)39-36(35(44)40-50(45,46)25-12-13-25)18-22(36)9-7-5-4-6-8-10-32(42)41(30)19-24/h7,9,11,14-15,17,20-22,24-25,30H,4-6,8,10,12-13,16,18-19H2,1-3H3,(H,39,43)(H,40,44)/b9-7-/t22-,24-,30+,36-/m1/s1
InChIKeyYSQBOQGSHWXCBU-XANICHIGSA-N
MW721.90 g/mol
LogP4.84
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-3,15-diazatricyclo[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-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 44580214) has the molecular formula C36H43N5O7S2 and a molecular weight of 721.90 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-3,15-diazatricyclo[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-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID44580214
Molecular FormulaC36H43N5O7S2
Molecular Weight721.90 g/mol
Exact Mass721.26
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-3,15-diazatricyclo[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\CCCCCC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1
InChIInChI=1S/C36H43N5O7S2/c1-21(2)29-20-49-34(38-29)28-17-31(26-14-11-23(47-3)15-27(26)37-28)48-24-16-30-33(43)39-36(35(44)40-50(45,46)25-12-13-25)18-22(36)9-7-5-4-6-8-10-32(42)41(30)19-24/h7,9,11,14-15,17,20-22,24-25,30H,4-6,8,10,12-13,16,18-19H2,1-3H3,(H,39,43)(H,40,44)/b9-7-/t22-,24-,30+,36-/m1/s1
InChIKeyYSQBOQGSHWXCBU-XANICHIGSA-N
XLogP4.84
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.90
LogP ≤ 54.84
H-Bond Donors ≤ 52
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-3,15-diazatricyclo[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-3,15-diazatricyclo[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-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 44580214) 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-3,15-diazatricyclo[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-3,15-diazatricyclo[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-3,15-diazatricyclo[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\CCCCCC(=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-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is YSQBOQGSHWXCBU-XANICHIGSA-N. The full InChI is InChI=1S/C36H43N5O7S2/c1-21(2)29-20-49-34(38-29)28-17-31(26-14-11-23(47-3)15-27(26)37-28)48-24-16-30-33(43)39-36(35(44)40-50(45,46)25-12-13-25)18-22(36)9-7-5-4-6-8-10-32(42)41(30)19-24/h7,9,11,14-15,17,20-22,24-25,30H,4-6,8,10,12-13,16,18-19H2,1-3H3,(H,39,43)(H,40,44)/b9-7-/t22-,24-,30+,36-/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-3,15-diazatricyclo[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-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 721.90 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 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-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 44580214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).