N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

C36H43N9O4 — CID 67144674

IUPACN-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESO=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)cc1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12
InChIInChI=1S/C25H30N6O2.C11H13N3O2/c32-24(27-19-5-6-19)18-3-7-20(8-4-18)30-12-10-29(11-13-30)16-17-14-21-23(26-15-17)31-9-1-2-22(31)25(33)28-21;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8/h3-4,7-8,14-15,19,22H,1-2,5-6,9-13,16H2,(H,27,32)(H,28,33);4-5,9,15H,1-3,6H2,(H,13,16)/t22-;9-/m00/s1
InChIKeySTQLAZIMRYYYRH-XYVGBLPMSA-N
MW665.80 g/mol
LogP2.71
Rot. Bonds6

About N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (PubChem CID 67144674) has the molecular formula C36H43N9O4 and a molecular weight of 665.80 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
PubChem CID67144674
Molecular FormulaC36H43N9O4
Molecular Weight665.80 g/mol
Exact Mass665.34
IUPAC NameN-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESO=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)cc1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12
InChIInChI=1S/C25H30N6O2.C11H13N3O2/c32-24(27-19-5-6-19)18-3-7-20(8-4-18)30-12-10-29(11-13-30)16-17-14-21-23(26-15-17)31-9-1-2-22(31)25(33)28-21;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8/h3-4,7-8,14-15,19,22H,1-2,5-6,9-13,16H2,(H,27,32)(H,28,33);4-5,9,15H,1-3,6H2,(H,13,16)/t22-;9-/m00/s1
InChIKeySTQLAZIMRYYYRH-XYVGBLPMSA-N
XLogP2.71
TPSA146.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.80
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The IUPAC name of N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (CID 67144674) is N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.
What is the SMILES notation for N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The canonical SMILES for N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)cc1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12.
What is the InChIKey of N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The InChIKey is STQLAZIMRYYYRH-XYVGBLPMSA-N. The full InChI is InChI=1S/C25H30N6O2.C11H13N3O2/c32-24(27-19-5-6-19)18-3-7-20(8-4-18)30-12-10-29(11-13-30)16-17-14-21-23(26-15-17)31-9-1-2-22(31)25(33)28-21;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8/h3-4,7-8,14-15,19,22H,1-2,5-6,9-13,16H2,(H,27,32)(H,28,33);4-5,9,15H,1-3,6H2,(H,13,16)/t22-;9-/m00/s1.
What are the key properties of N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one has a molecular weight of 665.80 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is sourced from PubChem (CID 67144674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).