(2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide

C45H59N7O9S2 — CID 46870178

IUPAC(2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-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\CCCCC[C@H](NC(=O)N5C[C@@H](C)O[C@@H](C)C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C45H59N7O9S2/c1-25(2)35-24-62-41(47-35)34-19-38(32-16-17-37(59-6)28(5)39(32)46-34)61-30-18-36-40(53)49-45(43(55)50-63(57,58)31-14-15-31)20-29(45)12-10-8-7-9-11-13-33(42(54)52(36)23-30)48-44(56)51-21-26(3)60-27(4)22-51/h10,12,16-17,19,24-27,29-31,33,36H,7-9,11,13-15,18,20-23H2,1-6H3,(H,48,56)(H,49,53)(H,50,55)/b12-10-/t26-,27+,29-,30-,33+,36+,45-/m1/s1
InChIKeyGSVQGMBVHBPFQG-KTZDDYCHSA-N
MW906.14 g/mol
LogP5.34
Rot. Bonds9

About (2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide

(2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 46870178) has the molecular formula C45H59N7O9S2 and a molecular weight of 906.14 g/mol. Its IUPAC name is (2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide
PubChem CID46870178
Molecular FormulaC45H59N7O9S2
Molecular Weight906.14 g/mol
Exact Mass905.38
IUPAC Name(2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-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\CCCCC[C@H](NC(=O)N5C[C@@H](C)O[C@@H](C)C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C45H59N7O9S2/c1-25(2)35-24-62-41(47-35)34-19-38(32-16-17-37(59-6)28(5)39(32)46-34)61-30-18-36-40(53)49-45(43(55)50-63(57,58)31-14-15-31)20-29(45)12-10-8-7-9-11-13-33(42(54)52(36)23-30)48-44(56)51-21-26(3)60-27(4)22-51/h10,12,16-17,19,24-27,29-31,33,36H,7-9,11,13-15,18,20-23H2,1-6H3,(H,48,56)(H,49,53)(H,50,55)/b12-10-/t26-,27+,29-,30-,33+,36+,45-/m1/s1
InChIKeyGSVQGMBVHBPFQG-KTZDDYCHSA-N
XLogP5.34
TPSA198.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.14
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide?
The IUPAC name of (2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide (CID 46870178) is (2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for (2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide?
The canonical SMILES for (2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-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\CCCCC[C@H](NC(=O)N5C[C@@H](C)O[C@@H](C)C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of (2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide?
The InChIKey is GSVQGMBVHBPFQG-KTZDDYCHSA-N. The full InChI is InChI=1S/C45H59N7O9S2/c1-25(2)35-24-62-41(47-35)34-19-38(32-16-17-37(59-6)28(5)39(32)46-34)61-30-18-36-40(53)49-45(43(55)50-63(57,58)31-14-15-31)20-29(45)12-10-8-7-9-11-13-33(42(54)52(36)23-30)48-44(56)51-21-26(3)60-27(4)22-51/h10,12,16-17,19,24-27,29-31,33,36H,7-9,11,13-15,18,20-23H2,1-6H3,(H,48,56)(H,49,53)(H,50,55)/b12-10-/t26-,27+,29-,30-,33+,36+,45-/m1/s1.
What are the key properties of (2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide?
(2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 906.14 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 46870178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).