12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine

C28H27N5O — CID 122377739

IUPAC12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine
SMILESCOc1ccc(-c2c3c(N)c4c(nc3nc3c2c(C)nn3-c2ccccc2)CCCCC4)cc1
InChIInChI=1S/C28H27N5O/c1-17-23-24(18-13-15-20(34-2)16-14-18)25-26(29)21-11-7-4-8-12-22(21)30-27(25)31-28(23)33(32-17)19-9-5-3-6-10-19/h3,5-6,9-10,13-16H,4,7-8,11-12H2,1-2H3,(H2,29,30,31)
InChIKeyJKBPNXWCCCNIHZ-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.80
Rot. Bonds3

About 12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine

12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine (PubChem CID 122377739) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine.

Molecular Properties

Compound Name12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine
PubChem CID122377739
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine
SMILESCOc1ccc(-c2c3c(N)c4c(nc3nc3c2c(C)nn3-c2ccccc2)CCCCC4)cc1
InChIInChI=1S/C28H27N5O/c1-17-23-24(18-13-15-20(34-2)16-14-18)25-26(29)21-11-7-4-8-12-22(21)30-27(25)31-28(23)33(32-17)19-9-5-3-6-10-19/h3,5-6,9-10,13-16H,4,7-8,11-12H2,1-2H3,(H2,29,30,31)
InChIKeyJKBPNXWCCCNIHZ-UHFFFAOYSA-N
XLogP5.80
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine?
The IUPAC name of 12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine (CID 122377739) is 12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine.
What is the SMILES notation for 12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine?
The canonical SMILES for 12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine is COc1ccc(-c2c3c(N)c4c(nc3nc3c2c(C)nn3-c2ccccc2)CCCCC4)cc1.
What is the InChIKey of 12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine?
The InChIKey is JKBPNXWCCCNIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-17-23-24(18-13-15-20(34-2)16-14-18)25-26(29)21-11-7-4-8-12-22(21)30-27(25)31-28(23)33(32-17)19-9-5-3-6-10-19/h3,5-6,9-10,13-16H,4,7-8,11-12H2,1-2H3,(H2,29,30,31).
What are the key properties of 12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine?
12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine has a molecular weight of 449.56 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine is sourced from PubChem (CID 122377739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).