(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C45H59N7O8S2 — CID 46870076

IUPAC(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-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\CCCCC[C@H](NC(=O)N(C(C)C)C(C)C)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
InChIInChI=1S/C45H59N7O8S2/c1-25(2)52(26(3)4)44(56)48-33-13-11-9-7-8-10-12-29-22-45(29,43(55)50-62(57,58)31-16-17-31)49-40(53)36-20-30(23-51(36)42(33)54)60-38-21-34(41-47-35(24-61-41)28-14-15-28)46-39-27(5)37(59-6)19-18-32(38)39/h10,12,18-19,21,24-26,28-31,33,36H,7-9,11,13-17,20,22-23H2,1-6H3,(H,48,56)(H,49,53)(H,50,55)/b12-10-/t29-,30-,33+,36+,45-/m1/s1
InChIKeyWOEIAIATOXCLPA-XTHVLHADSA-N
MW890.14 g/mol
LogP6.10
Rot. Bonds11

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 46870076) has the molecular formula C45H59N7O8S2 and a molecular weight of 890.14 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID46870076
Molecular FormulaC45H59N7O8S2
Molecular Weight890.14 g/mol
Exact Mass889.39
IUPAC Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-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\CCCCC[C@H](NC(=O)N(C(C)C)C(C)C)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
InChIInChI=1S/C45H59N7O8S2/c1-25(2)52(26(3)4)44(56)48-33-13-11-9-7-8-10-12-29-22-45(29,43(55)50-62(57,58)31-16-17-31)49-40(53)36-20-30(23-51(36)42(33)54)60-38-21-34(41-47-35(24-61-41)28-14-15-28)46-39-27(5)37(59-6)19-18-32(38)39/h10,12,18-19,21,24-26,28-31,33,36H,7-9,11,13-17,20,22-23H2,1-6H3,(H,48,56)(H,49,53)(H,50,55)/b12-10-/t29-,30-,33+,36+,45-/m1/s1
InChIKeyWOEIAIATOXCLPA-XTHVLHADSA-N
XLogP6.10
TPSA189.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.14
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-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,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 46870076) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-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,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-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\CCCCC[C@H](NC(=O)N(C(C)C)C(C)C)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is WOEIAIATOXCLPA-XTHVLHADSA-N. The full InChI is InChI=1S/C45H59N7O8S2/c1-25(2)52(26(3)4)44(56)48-33-13-11-9-7-8-10-12-29-22-45(29,43(55)50-62(57,58)31-16-17-31)49-40(53)36-20-30(23-51(36)42(33)54)60-38-21-34(41-47-35(24-61-41)28-14-15-28)46-39-27(5)37(59-6)19-18-32(38)39/h10,12,18-19,21,24-26,28-31,33,36H,7-9,11,13-17,20,22-23H2,1-6H3,(H,48,56)(H,49,53)(H,50,55)/b12-10-/t29-,30-,33+,36+,45-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 890.14 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-[di(propan-2-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 46870076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).