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

C35H41N5O7S2 — CID 44580211

IUPAC(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-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\CCCCCCC(=O)N4C3)cc(-c3nccs3)nc2c1C
InChIInChI=1S/C35H41N5O7S2/c1-21-28(46-2)14-13-25-29(18-26(37-31(21)25)33-36-15-16-48-33)47-23-17-27-32(42)38-35(34(43)39-49(44,45)24-11-12-24)19-22(35)9-7-5-3-4-6-8-10-30(41)40(27)20-23/h7,9,13-16,18,22-24,27H,3-6,8,10-12,17,19-20H2,1-2H3,(H,38,42)(H,39,43)/b9-7-/t22-,23-,27+,35-/m1/s1
InChIKeyOVYFUCMDUKSNRJ-WWPWYEMJSA-N
MW707.88 g/mol
LogP4.42
Rot. Bonds7

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

(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 44580211) has the molecular formula C35H41N5O7S2 and a molecular weight of 707.88 g/mol. Its IUPAC name is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID44580211
Molecular FormulaC35H41N5O7S2
Molecular Weight707.88 g/mol
Exact Mass707.24
IUPAC Name(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-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\CCCCCCC(=O)N4C3)cc(-c3nccs3)nc2c1C
InChIInChI=1S/C35H41N5O7S2/c1-21-28(46-2)14-13-25-29(18-26(37-31(21)25)33-36-15-16-48-33)47-23-17-27-32(42)38-35(34(43)39-49(44,45)24-11-12-24)19-22(35)9-7-5-3-4-6-8-10-30(41)40(27)20-23/h7,9,13-16,18,22-24,27H,3-6,8,10-12,17,19-20H2,1-2H3,(H,38,42)(H,39,43)/b9-7-/t22-,23-,27+,35-/m1/s1
InChIKeyOVYFUCMDUKSNRJ-WWPWYEMJSA-N
XLogP4.42
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.88
LogP ≤ 54.42
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,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 44580211) is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[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]5/C=C\CCCCCCC(=O)N4C3)cc(-c3nccs3)nc2c1C.
What is the InChIKey of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is OVYFUCMDUKSNRJ-WWPWYEMJSA-N. The full InChI is InChI=1S/C35H41N5O7S2/c1-21-28(46-2)14-13-25-29(18-26(37-31(21)25)33-36-15-16-48-33)47-23-17-27-32(42)38-35(34(43)39-49(44,45)24-11-12-24)19-22(35)9-7-5-3-4-6-8-10-30(41)40(27)20-23/h7,9,13-16,18,22-24,27H,3-6,8,10-12,17,19-20H2,1-2H3,(H,38,42)(H,39,43)/b9-7-/t22-,23-,27+,35-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 707.88 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 44580211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).