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]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C43H55N7O10S3 — CID 46870179

IUPACN-[(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]-1,1-dioxo-1,4-thiazinane-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)N5CCS(=O)(=O)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C43H55N7O10S3/c1-25(2)33-24-61-39(45-33)32-21-36(30-14-15-35(59-4)26(3)37(30)44-32)60-28-20-34-38(51)47-43(41(53)48-63(57,58)29-12-13-29)22-27(43)10-8-6-5-7-9-11-31(40(52)50(34)23-28)46-42(54)49-16-18-62(55,56)19-17-49/h8,10,14-15,21,24-25,27-29,31,34H,5-7,9,11-13,16-20,22-23H2,1-4H3,(H,46,54)(H,47,51)(H,48,53)/b10-8-/t27-,28-,31+,34+,43-/m1/s1
InChIKeyKLZSQDSVKBRZQR-RELSNDRCSA-N
MW926.15 g/mol
LogP3.96
Rot. Bonds9

About 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]-1,1-dioxo-1,4-thiazinane-4-carboxamide

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]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 46870179) has the molecular formula C43H55N7O10S3 and a molecular weight of 926.15 g/mol. Its IUPAC name is 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]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(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]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID46870179
Molecular FormulaC43H55N7O10S3
Molecular Weight926.15 g/mol
Exact Mass925.32
IUPAC NameN-[(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]-1,1-dioxo-1,4-thiazinane-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)N5CCS(=O)(=O)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C43H55N7O10S3/c1-25(2)33-24-61-39(45-33)32-21-36(30-14-15-35(59-4)26(3)37(30)44-32)60-28-20-34-38(51)47-43(41(53)48-63(57,58)29-12-13-29)22-27(43)10-8-6-5-7-9-11-31(40(52)50(34)23-28)46-42(54)49-16-18-62(55,56)19-17-49/h8,10,14-15,21,24-25,27-29,31,34H,5-7,9,11-13,16-20,22-23H2,1-4H3,(H,46,54)(H,47,51)(H,48,53)/b10-8-/t27-,28-,31+,34+,43-/m1/s1
InChIKeyKLZSQDSVKBRZQR-RELSNDRCSA-N
XLogP3.96
TPSA223.37 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.15
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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]-1,1-dioxo-1,4-thiazinane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of 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]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 46870179) is 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]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for 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]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for 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]-1,1-dioxo-1,4-thiazinane-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)N5CCS(=O)(=O)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of 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]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is KLZSQDSVKBRZQR-RELSNDRCSA-N. The full InChI is InChI=1S/C43H55N7O10S3/c1-25(2)33-24-61-39(45-33)32-21-36(30-14-15-35(59-4)26(3)37(30)44-32)60-28-20-34-38(51)47-43(41(53)48-63(57,58)29-12-13-29)22-27(43)10-8-6-5-7-9-11-31(40(52)50(34)23-28)46-42(54)49-16-18-62(55,56)19-17-49/h8,10,14-15,21,24-25,27-29,31,34H,5-7,9,11-13,16-20,22-23H2,1-4H3,(H,46,54)(H,47,51)(H,48,53)/b10-8-/t27-,28-,31+,34+,43-/m1/s1.
What are the key properties of 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]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
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]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 926.15 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 46870179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).