N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide

C29H34N2O3S — CID 158174893

IUPACN-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide
SMILESC[C@]12CC=C3C=C4CC[C@H](NS(C)(=O)=O)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C29H34N2O3S/c1-27-11-9-23-16-22-5-6-24(31-35(2,32)33)17-28(22)12-13-29(23,34-28)26(27)8-7-25(27)20-4-3-19-10-14-30-18-21(19)15-20/h3-4,9-10,14-16,18,24-26,31H,5-8,11-13,17H2,1-2H3/t24-,25+,26+,27+,28+,29?/m0/s1
InChIKeyPPNCEVFZTQDODZ-IYLBXKBOSA-N
MW490.67 g/mol
LogP5.39
Rot. Bonds3

About N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide

N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide (PubChem CID 158174893) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide
PubChem CID158174893
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC NameN-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide
SMILESC[C@]12CC=C3C=C4CC[C@H](NS(C)(=O)=O)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C29H34N2O3S/c1-27-11-9-23-16-22-5-6-24(31-35(2,32)33)17-28(22)12-13-29(23,34-28)26(27)8-7-25(27)20-4-3-19-10-14-30-18-21(19)15-20/h3-4,9-10,14-16,18,24-26,31H,5-8,11-13,17H2,1-2H3/t24-,25+,26+,27+,28+,29?/m0/s1
InChIKeyPPNCEVFZTQDODZ-IYLBXKBOSA-N
XLogP5.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide?
The IUPAC name of N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide (CID 158174893) is N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide is C[C@]12CC=C3C=C4CC[C@H](NS(C)(=O)=O)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide?
The InChIKey is PPNCEVFZTQDODZ-IYLBXKBOSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-27-11-9-23-16-22-5-6-24(31-35(2,32)33)17-28(22)12-13-29(23,34-28)26(27)8-7-25(27)20-4-3-19-10-14-30-18-21(19)15-20/h3-4,9-10,14-16,18,24-26,31H,5-8,11-13,17H2,1-2H3/t24-,25+,26+,27+,28+,29?/m0/s1.
What are the key properties of N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide?
N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide has a molecular weight of 490.67 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]methanesulfonamide is sourced from PubChem (CID 158174893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).