3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

C36H44ClN9O4 — CID 67144709

IUPAC3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)c(Cl)c1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12
InChIInChI=1S/C25H31ClN6O2.C11H13N3O2/c1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)32-7-3-4-22(32)25(34)29-20;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8/h5-6,12-14,16,22H,3-4,7-11,15H2,1-2H3,(H,28,33)(H,29,34);4-5,9,15H,1-3,6H2,(H,13,16)/t22-;9-/m00/s1
InChIKeyOFSCNIOLBHXDPV-XYVGBLPMSA-N
MW702.26 g/mol
LogP3.61
Rot. Bonds6

About 3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (PubChem CID 67144709) has the molecular formula C36H44ClN9O4 and a molecular weight of 702.26 g/mol. Its IUPAC name is 3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.

Molecular Properties

Compound Name3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
PubChem CID67144709
Molecular FormulaC36H44ClN9O4
Molecular Weight702.26 g/mol
Exact Mass701.32
IUPAC Name3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)c(Cl)c1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12
InChIInChI=1S/C25H31ClN6O2.C11H13N3O2/c1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)32-7-3-4-22(32)25(34)29-20;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8/h5-6,12-14,16,22H,3-4,7-11,15H2,1-2H3,(H,28,33)(H,29,34);4-5,9,15H,1-3,6H2,(H,13,16)/t22-;9-/m00/s1
InChIKeyOFSCNIOLBHXDPV-XYVGBLPMSA-N
XLogP3.61
TPSA146.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.26
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-chloro-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]-N-propan-2-ylbenzamide;(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 3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The IUPAC name of 3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (CID 67144709) is 3-chloro-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]-N-propan-2-ylbenzamide;(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 3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The canonical SMILES for 3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)c(Cl)c1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12.
What is the InChIKey of 3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The InChIKey is OFSCNIOLBHXDPV-XYVGBLPMSA-N. The full InChI is InChI=1S/C25H31ClN6O2.C11H13N3O2/c1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)32-7-3-4-22(32)25(34)29-20;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8/h5-6,12-14,16,22H,3-4,7-11,15H2,1-2H3,(H,28,33)(H,29,34);4-5,9,15H,1-3,6H2,(H,13,16)/t22-;9-/m00/s1.
What are the key properties of 3-chloro-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]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
3-chloro-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]-N-propan-2-ylbenzamide;(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 702.26 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-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]-N-propan-2-ylbenzamide;(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 67144709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).