(1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C31H38ClN5O4 — CID 99982673

About (1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99982673) has the molecular formula C31H38ClN5O4 and a molecular weight of 580.13 g/mol. Its IUPAC name is (1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 99982673
• Molecular Formula: C31H38ClN5O4
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.26
• IUPAC Name: (1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(CCOc2ccccc2Cl)CC1
• InChI: InChI=1S/C31H38ClN5O4/c1-33-24(20-36-17-22-15-23(19-36)26-6-4-8-30(39)37(26)18-22)16-28(38)31(40)27(33)21-35-11-9-34(10-12-35)13-14-41-29-7-3-2-5-25(29)32/h2-8,16,22-23,40H,9-15,17-21H2,1H3/t22-,23+/m0/s1
• InChIKey: KBMZAYZENZMWFA-XZOQPEGZSA-N
• XLogP: 2.72
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99982673) is (1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(CCOc2ccccc2Cl)CC1.

What is the InChIKey of (1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is KBMZAYZENZMWFA-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H38ClN5O4/c1-33-24(20-36-17-22-15-23(19-36)26-6-4-8-30(39)37(26)18-22)16-28(38)31(40)27(33)21-35-11-9-34(10-12-35)13-14-41-29-7-3-2-5-25(29)32/h2-8,16,22-23,40H,9-15,17-21H2,1H3/t22-,23+/m0/s1.

What are the key properties of (1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 580.13 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99982673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).