[(1S,4R,6S,7Z,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] piperidine-1-carboxylate

C44H56N6O9S2 — CID 70695956

IUPAC[(1S,4R,6S,7Z,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] piperidine-1-carboxylate
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(OC(=O)N5CCCCC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C44H56N6O9S2/c1-26(2)33-25-60-40(46-33)32-22-37(31-17-18-35(57-4)27(3)38(31)45-32)58-29-21-34-39(51)47-44(42(53)48-61(55,56)30-15-16-30)23-28(44)13-9-6-5-7-10-14-36(41(52)50(34)24-29)59-43(54)49-19-11-8-12-20-49/h9,13,17-18,22,25-26,28-30,34,36H,5-8,10-12,14-16,19-21,23-24H2,1-4H3,(H,47,51)(H,48,53)/b13-9-/t28-,29-,34+,36?,44-/m1/s1
InChIKeyJKJCEKRPSHERJD-KHZKUJPESA-N
MW877.10 g/mol
LogP6.14
Rot. Bonds9

About [(1S,4R,6S,7Z,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] piperidine-1-carboxylate

[(1S,4R,6S,7Z,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] piperidine-1-carboxylate (PubChem CID 70695956) has the molecular formula C44H56N6O9S2 and a molecular weight of 877.10 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,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] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,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] piperidine-1-carboxylate
PubChem CID70695956
Molecular FormulaC44H56N6O9S2
Molecular Weight877.10 g/mol
Exact Mass876.36
IUPAC Name[(1S,4R,6S,7Z,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] piperidine-1-carboxylate
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(OC(=O)N5CCCCC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C44H56N6O9S2/c1-26(2)33-25-60-40(46-33)32-22-37(31-17-18-35(57-4)27(3)38(31)45-32)58-29-21-34-39(51)47-44(42(53)48-61(55,56)30-15-16-30)23-28(44)13-9-6-5-7-10-14-36(41(52)50(34)24-29)59-43(54)49-19-11-8-12-20-49/h9,13,17-18,22,25-26,28-30,34,36H,5-8,10-12,14-16,19-21,23-24H2,1-4H3,(H,47,51)(H,48,53)/b13-9-/t28-,29-,34+,36?,44-/m1/s1
InChIKeyJKJCEKRPSHERJD-KHZKUJPESA-N
XLogP6.14
TPSA186.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.10
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,7Z,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] piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,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] piperidine-1-carboxylate?
The IUPAC name of [(1S,4R,6S,7Z,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] piperidine-1-carboxylate (CID 70695956) is [(1S,4R,6S,7Z,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] piperidine-1-carboxylate.
What is the SMILES notation for [(1S,4R,6S,7Z,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] piperidine-1-carboxylate?
The canonical SMILES for [(1S,4R,6S,7Z,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] piperidine-1-carboxylate 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(OC(=O)N5CCCCC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of [(1S,4R,6S,7Z,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] piperidine-1-carboxylate?
The InChIKey is JKJCEKRPSHERJD-KHZKUJPESA-N. The full InChI is InChI=1S/C44H56N6O9S2/c1-26(2)33-25-60-40(46-33)32-22-37(31-17-18-35(57-4)27(3)38(31)45-32)58-29-21-34-39(51)47-44(42(53)48-61(55,56)30-15-16-30)23-28(44)13-9-6-5-7-10-14-36(41(52)50(34)24-29)59-43(54)49-19-11-8-12-20-49/h9,13,17-18,22,25-26,28-30,34,36H,5-8,10-12,14-16,19-21,23-24H2,1-4H3,(H,47,51)(H,48,53)/b13-9-/t28-,29-,34+,36?,44-/m1/s1.
What are the key properties of [(1S,4R,6S,7Z,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] piperidine-1-carboxylate?
[(1S,4R,6S,7Z,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] piperidine-1-carboxylate has a molecular weight of 877.10 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,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] piperidine-1-carboxylate is sourced from PubChem (CID 70695956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).