methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate

C31H25N3O2 — CID 144595966

IUPACmethyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-n2c3c(c4ccccc42)/C=C\Cc2ccccc2N(c2ccccc2)C3)n1
InChIInChI=1S/C31H25N3O2/c1-36-31(35)26-17-10-20-30(32-26)34-28-19-8-6-15-24(28)25-16-9-12-22-11-5-7-18-27(22)33(21-29(25)34)23-13-3-2-4-14-23/h2-11,13-20H,12,21H2,1H3/b16-9-
InChIKeyNDCTWYTZYDCOGS-SXGWCWSVSA-N
MW471.56 g/mol
LogP6.72
Rot. Bonds3

About methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate

methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate (PubChem CID 144595966) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate
PubChem CID144595966
Molecular FormulaC31H25N3O2
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Namemethyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-n2c3c(c4ccccc42)/C=C\Cc2ccccc2N(c2ccccc2)C3)n1
InChIInChI=1S/C31H25N3O2/c1-36-31(35)26-17-10-20-30(32-26)34-28-19-8-6-15-24(28)25-16-9-12-22-11-5-7-18-27(22)33(21-29(25)34)23-13-3-2-4-14-23/h2-11,13-20H,12,21H2,1H3/b16-9-
InChIKeyNDCTWYTZYDCOGS-SXGWCWSVSA-N
XLogP6.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate (CID 144595966) is methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-n2c3c(c4ccccc42)/C=C\Cc2ccccc2N(c2ccccc2)C3)n1.
What is the InChIKey of methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate?
The InChIKey is NDCTWYTZYDCOGS-SXGWCWSVSA-N. The full InChI is InChI=1S/C31H25N3O2/c1-36-31(35)26-17-10-20-30(32-26)34-28-19-8-6-15-24(28)25-16-9-12-22-11-5-7-18-27(22)33(21-29(25)34)23-13-3-2-4-14-23/h2-11,13-20H,12,21H2,1H3/b16-9-.
What are the key properties of methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate?
methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate is sourced from PubChem (CID 144595966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).