methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C44H46N8O4 — CID 158997979

IUPACmethyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCOC(=O)N1CCCC(c2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)C1.O=C1NCCn2c(-c3ccc(C4CCCNC4)cc3)nc3cccc1c32
InChIInChI=1S/C23H24N4O3.C21H22N4O/c1-30-23(29)26-12-3-4-17(14-26)15-7-9-16(10-8-15)21-25-19-6-2-5-18-20(19)27(21)13-11-24-22(18)28;26-21-17-4-1-5-18-19(17)25(12-11-23-21)20(24-18)15-8-6-14(7-9-15)16-3-2-10-22-13-16/h2,5-10,17H,3-4,11-14H2,1H3,(H,24,28);1,4-9,16,22H,2-3,10-13H2,(H,23,26)
InChIKeyJQZHILIHSVWDPJ-UHFFFAOYSA-N
MW750.90 g/mol
LogP6.31
Rot. Bonds4

About methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 158997979) has the molecular formula C44H46N8O4 and a molecular weight of 750.90 g/mol. Its IUPAC name is methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Namemethyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID158997979
Molecular FormulaC44H46N8O4
Molecular Weight750.90 g/mol
Exact Mass750.36
IUPAC Namemethyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCOC(=O)N1CCCC(c2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)C1.O=C1NCCn2c(-c3ccc(C4CCCNC4)cc3)nc3cccc1c32
InChIInChI=1S/C23H24N4O3.C21H22N4O/c1-30-23(29)26-12-3-4-17(14-26)15-7-9-16(10-8-15)21-25-19-6-2-5-18-20(19)27(21)13-11-24-22(18)28;26-21-17-4-1-5-18-19(17)25(12-11-23-21)20(24-18)15-8-6-14(7-9-15)16-3-2-10-22-13-16/h2,5-10,17H,3-4,11-14H2,1H3,(H,24,28);1,4-9,16,22H,2-3,10-13H2,(H,23,26)
InChIKeyJQZHILIHSVWDPJ-UHFFFAOYSA-N
XLogP6.31
TPSA135.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 158997979) is methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is COC(=O)N1CCCC(c2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)C1.O=C1NCCn2c(-c3ccc(C4CCCNC4)cc3)nc3cccc1c32.
What is the InChIKey of methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is JQZHILIHSVWDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.C21H22N4O/c1-30-23(29)26-12-3-4-17(14-26)15-7-9-16(10-8-15)21-25-19-6-2-5-18-20(19)27(21)13-11-24-22(18)28;26-21-17-4-1-5-18-19(17)25(12-11-23-21)20(24-18)15-8-6-14(7-9-15)16-3-2-10-22-13-16/h2,5-10,17H,3-4,11-14H2,1H3,(H,24,28);1,4-9,16,22H,2-3,10-13H2,(H,23,26).
What are the key properties of methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 750.90 g/mol, XLogP of 6.31, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)phenyl]piperidine-1-carboxylate;2-(4-piperidin-3-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 158997979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).