4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide

C26H30N2O2 — CID 145186977

IUPAC4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@H]2[C@H](C3)C4CN2C)cc1
InChIInChI=1S/C26H30N2O2/c1-28-15-23-20-13-17-6-9-18(27-25(29)16-7-10-19(30-2)11-8-16)14-22(17)26(23)12-4-3-5-21(26)24(20)28/h6-11,14,20-21,23-24H,3-5,12-13,15H2,1-2H3,(H,27,29)/t20-,21+,23?,24-,26-/m1/s1
InChIKeyHRHAQFKNEWNFML-IMANYTQKSA-N
MW402.54 g/mol
LogP4.49
Rot. Bonds3

About 4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide

4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide (PubChem CID 145186977) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide
PubChem CID145186977
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@H]2[C@H](C3)C4CN2C)cc1
InChIInChI=1S/C26H30N2O2/c1-28-15-23-20-13-17-6-9-18(27-25(29)16-7-10-19(30-2)11-8-16)14-22(17)26(23)12-4-3-5-21(26)24(20)28/h6-11,14,20-21,23-24H,3-5,12-13,15H2,1-2H3,(H,27,29)/t20-,21+,23?,24-,26-/m1/s1
InChIKeyHRHAQFKNEWNFML-IMANYTQKSA-N
XLogP4.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide (CID 145186977) is 4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide is COc1ccc(C(=O)Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@H]2[C@H](C3)C4CN2C)cc1.
What is the InChIKey of 4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide?
The InChIKey is HRHAQFKNEWNFML-IMANYTQKSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-28-15-23-20-13-17-6-9-18(27-25(29)16-7-10-19(30-2)11-8-16)14-22(17)26(23)12-4-3-5-21(26)24(20)28/h6-11,14,20-21,23-24H,3-5,12-13,15H2,1-2H3,(H,27,29)/t20-,21+,23?,24-,26-/m1/s1.
What are the key properties of 4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide?
4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide has a molecular weight of 402.54 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide is sourced from PubChem (CID 145186977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).