N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide

C29H32N4O — CID 75616011

IUPACN-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
SMILESCC(C)CC1NC(C(=O)NCc2ccccc2)Cc2cn(Cc3cccnc3)c3cccc1c23
InChIInChI=1S/C29H32N4O/c1-20(2)14-25-24-11-6-12-27-28(24)23(19-33(27)18-22-10-7-13-30-16-22)15-26(32-25)29(34)31-17-21-8-4-3-5-9-21/h3-13,16,19-20,25-26,32H,14-15,17-18H2,1-2H3,(H,31,34)
InChIKeyWVVMDRHYGOOTNP-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.00
Rot. Bonds7

About N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide

N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (PubChem CID 75616011) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
PubChem CID75616011
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC NameN-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
SMILESCC(C)CC1NC(C(=O)NCc2ccccc2)Cc2cn(Cc3cccnc3)c3cccc1c23
InChIInChI=1S/C29H32N4O/c1-20(2)14-25-24-11-6-12-27-28(24)23(19-33(27)18-22-10-7-13-30-16-22)15-26(32-25)29(34)31-17-21-8-4-3-5-9-21/h3-13,16,19-20,25-26,32H,14-15,17-18H2,1-2H3,(H,31,34)
InChIKeyWVVMDRHYGOOTNP-UHFFFAOYSA-N
XLogP5.00
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The IUPAC name of N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (CID 75616011) is N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide.
What is the SMILES notation for N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The canonical SMILES for N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide is CC(C)CC1NC(C(=O)NCc2ccccc2)Cc2cn(Cc3cccnc3)c3cccc1c23.
What is the InChIKey of N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The InChIKey is WVVMDRHYGOOTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-20(2)14-25-24-11-6-12-27-28(24)23(19-33(27)18-22-10-7-13-30-16-22)15-26(32-25)29(34)31-17-21-8-4-3-5-9-21/h3-13,16,19-20,25-26,32H,14-15,17-18H2,1-2H3,(H,31,34).
What are the key properties of N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide is sourced from PubChem (CID 75616011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).