ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one

C32H43N5O2 — CID 176981300

IUPACethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one
SMILESCC.COc1ccc(CN2CCCCC3CCCN(C3)c3cc(C)ccc3C(=O)Nc3cc(C)nc2n3)cc1
InChIInChI=1S/C30H37N5O2.C2H6/c1-21-9-14-26-27(17-21)34-16-6-8-23(19-34)7-4-5-15-35(20-24-10-12-25(37-3)13-11-24)30-31-22(2)18-28(33-30)32-29(26)36;1-2/h9-14,17-18,23H,4-8,15-16,19-20H2,1-3H3,(H,31,32,33,36);1-2H3
InChIKeyAEOVBRIYESRJLW-UHFFFAOYSA-N
MW529.73 g/mol
LogP6.79
Rot. Bonds3

About ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one

ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one (PubChem CID 176981300) has the molecular formula C32H43N5O2 and a molecular weight of 529.73 g/mol. Its IUPAC name is ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one.

Molecular Properties

Compound Nameethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one
PubChem CID176981300
Molecular FormulaC32H43N5O2
Molecular Weight529.73 g/mol
Exact Mass529.34
IUPAC Nameethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one
SMILESCC.COc1ccc(CN2CCCCC3CCCN(C3)c3cc(C)ccc3C(=O)Nc3cc(C)nc2n3)cc1
InChIInChI=1S/C30H37N5O2.C2H6/c1-21-9-14-26-27(17-21)34-16-6-8-23(19-34)7-4-5-15-35(20-24-10-12-25(37-3)13-11-24)30-31-22(2)18-28(33-30)32-29(26)36;1-2/h9-14,17-18,23H,4-8,15-16,19-20H2,1-3H3,(H,31,32,33,36);1-2H3
InChIKeyAEOVBRIYESRJLW-UHFFFAOYSA-N
XLogP6.79
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one?
The IUPAC name of ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one (CID 176981300) is ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one.
What is the SMILES notation for ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one?
The canonical SMILES for ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one is CC.COc1ccc(CN2CCCCC3CCCN(C3)c3cc(C)ccc3C(=O)Nc3cc(C)nc2n3)cc1.
What is the InChIKey of ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one?
The InChIKey is AEOVBRIYESRJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2.C2H6/c1-21-9-14-26-27(17-21)34-16-6-8-23(19-34)7-4-5-15-35(20-24-10-12-25(37-3)13-11-24)30-31-22(2)18-28(33-30)32-29(26)36;1-2/h9-14,17-18,23H,4-8,15-16,19-20H2,1-3H3,(H,31,32,33,36);1-2H3.
What are the key properties of ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one?
ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one has a molecular weight of 529.73 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;15-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,9,13,15,25-pentazatetracyclo[18.3.1.110,14.02,7]pentacosa-2(7),3,5,10(25),11,13-hexaen-8-one is sourced from PubChem (CID 176981300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).