2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide

C30H34N2O3 — CID 149141001

IUPAC2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide
SMILESC[C@]12CC=C3C=C4CC[C@@H](OCC(N)=O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C30H34N2O3/c1-28-10-8-23-15-22-4-5-24(34-18-27(31)33)16-29(22)11-12-30(23,35-29)26(28)7-6-25(28)20-3-2-19-9-13-32-17-21(19)14-20/h2-3,8-9,13-15,17,24-26H,4-7,10-12,16,18H2,1H3,(H2,31,33)/t24-,25-,26-,28-,29-,30-/m1/s1
InChIKeyRHTKMBIXZXRZKS-KVAKDDRCSA-N
MW470.61 g/mol
LogP5.35
Rot. Bonds4

About 2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide

2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide (PubChem CID 149141001) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide
PubChem CID149141001
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide
SMILESC[C@]12CC=C3C=C4CC[C@@H](OCC(N)=O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C30H34N2O3/c1-28-10-8-23-15-22-4-5-24(34-18-27(31)33)16-29(22)11-12-30(23,35-29)26(28)7-6-25(28)20-3-2-19-9-13-32-17-21(19)14-20/h2-3,8-9,13-15,17,24-26H,4-7,10-12,16,18H2,1H3,(H2,31,33)/t24-,25-,26-,28-,29-,30-/m1/s1
InChIKeyRHTKMBIXZXRZKS-KVAKDDRCSA-N
XLogP5.35
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide?
The IUPAC name of 2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide (CID 149141001) is 2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide.
What is the SMILES notation for 2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide?
The canonical SMILES for 2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide is C[C@]12CC=C3C=C4CC[C@@H](OCC(N)=O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of 2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide?
The InChIKey is RHTKMBIXZXRZKS-KVAKDDRCSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-28-10-8-23-15-22-4-5-24(34-18-27(31)33)16-29(22)11-12-30(23,35-29)26(28)7-6-25(28)20-3-2-19-9-13-32-17-21(19)14-20/h2-3,8-9,13-15,17,24-26H,4-7,10-12,16,18H2,1H3,(H2,31,33)/t24-,25-,26-,28-,29-,30-/m1/s1.
What are the key properties of 2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide?
2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide has a molecular weight of 470.61 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]oxy]acetamide is sourced from PubChem (CID 149141001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).